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> Chemicals & Drugs > Hazardous or Poisonous Substance > Benzene

Benzene

Benzene is a colorless, flammable, and aromatic hydrocarbon compound with the chemical formula C6H6.
It is a common industrial chemical widely used in the production of various products, including fuels, solvents, and plastics.
Benzene is also found naturally in crude oil and gasoline.
Exposure to benzene can be harmful, and it is classified as a carcinogen.
Understanding the properties and behavior of benzene is crucial for researchers and industries working with this versatile yet potentially hazardous substance.
The PubCompare.ai platform can assist in optimizing benzene research by providing access to relevant protocols and leveraging AI-powered comparisons to identify the best approaches and products.

Most cited protocols related to «Benzene»

1
Expanding Biomolecular Force Fields with QM Data
Class I additive force fields (see equation 1), which do not explicitly treat electronic polarization, have been designed for use in polar environments typically found in proteins and in solution. To achieve this, the use of experimental target data, supplemented by QM data, was strongly emphasized during optimization of the nonbonded parameters in the biomolecular CHARMM force fields, in order to ensure physical behavior in the bulk phase. However, reproducing experimental data requires molecular dynamics (MD) simulations, which have to be set up carefully and repeated multiple times in the course of the parametrization, making the usage of experimental target data non-trivial and time-consuming. In addition, for many functional groups that may occur in drug-like molecules experimental data may not be available. Due to this lack of data, and since one of the main goals of CGenFF is easy and fast extensibility, a slightly different philosophy was adapted, with more emphasis on QM results as target data for parameter optimization. This is possible due to the wide range of functionalities already available whose parameters were optimized based largely on experimental data, along with the establishment of empirical scaling factors that can be applied to QM data in order to make them relevant for the bulk phase.
The only cases where experimental data would be required are situations where novel atom types are present for which LJ parameters are not already available in CGenFF. These cases would require optimization of the LJ parameters, supplemented with Hartree-Fock (HF) model compound-water minimum interaction energies and distances (see step 2.a under “Generation of target data for parameter validation and optimization” and step 1 under “Parametrization procedure”), based on the reproduction of bulk phase properties, typically pure solvent molecular volumes and heats of vaporization or crystal lattice parameters and heats of sublimation. Descriptions of the optimization protocol have been published previously.7 ,9 ,25 (link) However, it should be noted that CGenFF has been designed to cover the majority of atom types in pharmaceutical compounds, such that optimization of LJ parameters is typically not required.
The remainder of this section includes 1) the procedure to add new model compounds and chemical groups to the force field, 2) the procedure for generating the QM target data, and 3) the procedure for application of the QM information to parametrize new molecules. To put these procedures in better context, example systems including pyrollidine, the addition of substituents to pyrollidine and the development of a linker between pyrollidine and benzene are presented.
Vanommeslaeghe K., Hatcher E., Acharya C., Kundu S., Zhong S., Shim J., Darian E., Guvench O., Lopes P., Vorobyov I, & MacKerell AD J.r. (2010). CHARMM General Force Field (CGenFF): A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. Journal of computational chemistry, 31(4), 671-690.
Publication 2010
Benzene Dietary Fiber Pharmaceutical Preparations Physical Examination Proteins Reproduction Solvents Vaporization
2
Multivariate Analysis of Molecular Dynamics Simulations
Time courses of dihedral angles,
RMSD, radius of gyration (Rg), and residue
distances in the AMBER simulation trajectories were analyzed using
the cpptraj tool.24 (link) Particularly,
the backbone dihedral angles Φ and Ψ were calculated for
alanine dipeptide (Figure 2A). For chignolin, the Rg and
RMSD of simulation frames relative to the PDB native structure (Figure 3A) were calculated
for the protein Cα atoms with the terminal residues
Gly1 and Gly10 excluded. For ligand binding to the T4-lysozyme (Figure 5A), the symmetry-corrected
RMSD of benzene was obtained by generating six symmetrically imaged
reference benzene configurations from the 181L crystal structure, calculating the RMSDs
for the diffusing benzene molecules in each frame after aligning the
protein C-terminal domain (residues 80–160) and then extracting
the minimum value of the calculated RMSDs. Moreover, the number of
protein atoms found within 5 Å of benzene (Ncontact, only heavy atoms are considered) was calculated
using pbwithin in VMD that accounts for the periodic
boundary conditions.25 (link)The PyReweighting toolkit14 (link) was used
to reweight the GaMD simulations for calculating the PMF profiles
and to examine the boost potential distributions. Two-dimensional
(2D) PMF profiles were computed for backbone dihedrals (Φ, Ψ)
in alanine dipeptide. A bin size of 6° is selected to balance
between reducing the anharmonicity and increasing the bin resolution
as discussed earlier.14 (link) Two-dimensional
PMF profiles were also constructed using (RMSD, Rg) for chignolin with a bin size of (1.0 Å, 1.0 Å).
For benzene binding to the T4-lysozyme, 2D PMF was constructed using
(ligand RMSD, Ncontact) with a bin size
of (1.0 Å, 5). When the number of simulation frames within a
bin is lower than a certain limit (i.e., cutoff), the bin is not sufficiently
sampled and thus is excluded for reweighting. The cutoff can be determined
by iteratively increasing it until the minimum position of the PMF
profile does not change.14 (link) The final cutoff
was set as 10, 50, and 1000 for reweighting of GaMD simulations on
alanine dipeptide, chignolin, and T4-lysozyme, respectively.
Miao Y., Feher V.A, & McCammon J.A. (2015). Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation. Journal of Chemical Theory and Computation, 11(8), 3584-3595.
Publication 2015
Alanine Amber Benzene chignolin Dipeptides hen egg lysozyme Ligands Proteins Radius Reading Frames Vertebral Column
3
Polarizable Atomic Multipole Force Field
The interaction energy among atoms is expressed as:
U=Ubond+Uangle+Ub−a+Uoop+Utorsion+UvdW+Ueleperm+Ueleind
where the first five terms describe the short-range valence interactions: bond stretching, angle bending, bond-angle cross term, out-of-plane bending, and torsional rotation. The last three terms are the nonbonded interactions: van der Waals, permanent electrostatic, and induced electrostatic contributions. The individual terms for these interactions have been described in detail in a previous publication.61 (link) Some additional methodology, introduced to treat electrostatic polarization in molecular systems beyond water, will be detailed below. Polarization effects in AMOEBA are treated via Thole’s interactive induction model that utilizes distributed atomic polarizability.62 ,63 According to this interactive induction scheme, induced dipoles produced at the atomic centers mutually polarize all other sites. A damping function is used at short range to eliminate the polarization catastrophe and results in correct anisotropy of molecular response (i.e., diagonal components of the molecular polarizability tensor) starting from isotropic atomic polarizabilities. Thole damping is achieved by screening of pairwise atomic multipole interactions, and is equivalent to replacing a point multipole moment with a smeared charge distribution.13 The damping function for charges is given by
ρ=3a4πexp(−au3)
where u = rij/(αiαj)1/6 is the effective distance as a function of interatomic distance rij and the atomic polarizabilities of atom i (αi) and j (αj). The coefficient a is the dimensionless width of the smeared charge distribution and controls the damping strength. The corresponding damping functions for charge, dipole and quadrupole interactions were reported previously.18 The Thole model is able to reproduce the molecular polarizability tensors of numerous small molecules with reasonable accuracy using only element-based isotropic atomic polarizabilities and a single value for the damping factor.62 In our water study, it was discovered that the dependence of molecular polarizability on the damping coefficient is weak, but the polarization energy is much more sensitive to the strength of damping. After fitting the interaction energies of a series of small water clusters, we have chosen a universal damping factor of a = 0.39, rather than the value of 0.572 suggested by Thole. We adopt the atomic polarizabilities (Å3) as originally given by Thole, i.e., 1.334 for carbon, 0.496 for hydrogen, 1.073 for nitrogen and 0.837 for oxygen. The only exception is for aromatic carbon and hydrogen atoms, where we found the use of larger values greatly improves the molecular polarizability tensor of benzene and polycyclic aromatics. The AMOEBA values for atomic polarizability are given in Table 1. In addition, for metal dications we have found it necessary to use stronger damping (a < 0.39) to better represent the electric field around the ions.21 (link),61 (link),64 (link)
Ren P., Wu C, & Ponder J.W. (2011). Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules. Journal of chemical theory and computation, 7(10), 3143-3161.
Publication 2011
A-factor (Streptomyces) Amoeba Anisotropy Benzene Carbon Debility Electricity Electrostatics factor A Hydrogen Iodine Ions Metals Nitrogen Nuclear Energy Oxygen
4
Molecular Dynamics Simulation of BCL-6 Protein
The experimental BCL-6 protein conformation from the BCL-6∶SMRT complex [33] (link) [PDB ID 1R2B] was used to seed all SILCS MD simulations. The Reduce software [40] (link) was used to place missing hydrogen positions and to choose optimal Asn and Gln sidechain amide and His sidechain ring orientations. Propane and benzene molecules were placed on a square grid, with the identity of the molecule at each grid point randomly determined. Ten such grids were generated with the grid spacing selected to yield a concentration of ∼1 M propane and ∼1 M benzene when combined with a box of water molecules at the experimental density of water. Ten protein+small molecule+water systems were generated by overlaying the coordinates of the BCL-6 protein and water molecules from the BCL-6∶SMRT co-crystal structure with each of the ten different solutions, removing all water, propane, and benzene molecules that overlapped the protein, and replacing two random water molecules with chloride ions to give a net neutral system charge. The final systems were rectangular boxes of size 72×58×43 Å to accommodate the protein with maximum dimensions of 64×48×35 Å.
Harmonic positional restraints with a force constant of 1 kcal*mol−1*Å−2 were placed on all protein atoms and the system was minimized for 500 steps with the steepest descent algorithm [41] (link) under periodic boundary conditions [37] . Molecular dynamics simulations were performed on each minimized system using the “leap frog” version of the Verlet integrator [37] with a 2-fs timestep to propagate the system. The SHAKE algorithm [42] was applied to constrain bonds to hydrogen atoms to their equilibrium lengths and maintain rigid water geometries, long-range electrostatic interactions were handled with the particle-mesh Ewald method [43] with a real-space cutoff of 8 Å, a switching function [38] was applied to Lennard-Jones interactions in the range of 5 to 8 Å, and a long-range isotropic correction [37] was applied to the pressure for Lennard-Jones interactions beyond the 8 Å cutoff length. With the positional restraints still in place, the system was heated to 298 K over 20 ps by periodic reassignment of velocities [44] , followed by 20 ps of equilibration at 298 K, also using velocity reassignment. After the heating and equilibration periods, the positional restraints were replaced by restraints on only protein backbone Cα positions with a very weak force constant of 0.01 kcal*mol−1*Å−2 so as to prevent rotation of the protein in the rectangular simulation box. Each system was subsequently simulated for 5 ns at 298 K and 1 atm, with the Nosé-Hoover thermostat [45] ,[46] and the Langevin piston barostat [47] , for a total of 50 ns of simulation time. All simulations were done with the CHARMM molecular simulation software [48] , the CHARMM protein force field [49] (link) with CMAP backbone correction [50] (link), and the TIP3P water model [51] modified for the CHARMM force field [52] .
Guvench O, & MacKerell AD J.r. (2009). Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation. PLoS Computational Biology, 5(7), e1000435.
Full text: Click here
Publication 2009
Amides BCL6 protein, human Benzene Chlorides Debility Electrostatics Familial Mediterranean Fever Hydrogen Hydrogen Bonds Ions Mental Orientation Molecular Structure Muscle Rigidity NCOR2 protein, human Nuclear Receptor Co-Repressor 2 Pressure Propane Proteins Rana Tremor Vertebral Column
5
Simulation-based Protein-Ligand Mapping
Protein coordinates for the studied protein-ligand complex crystal structures were used following deletion of the crystallographic ligand. The following Protein Data Bank (PDB)20 (link) structures were used to initiate the calculations: 1FJS21 (link) (Factor Xa), 1OUY22 (link) (P38 MAP kinase), 1JVT23 (link) (RNase A) and 1G2K24 (link) (HIV protease). Crystal water molecules were retained, as were any structurally important ions. The Reduce software25 (link) was used to place missing hydrogens and to choose optimal Asn, Gln, and His side chain ring orientations. An in-house preparation script utilized GROMACS26 (link) utilities to generate the simulation system involving protein, water and small molecules included in the simulation system. The protein was aligned based on the principal axes and centered in the simulation box, the size of which was chosen so as to have the protein extrema separated from the edge by 8 Å on all sides. An aqueous solution of the small molecules was created by overlaying a waterbox of suitable size with seven types of randomly positioned fragments at approximately 0.25 M each and deleting overlapping waters. This small molecule solution box was overlaid on the protein and the overlapping fragments and water molecules were deleted if the distance between the atoms was found to be less than the sum of their van der Waals (vdW) radii. Ten protein-small molecule-water systems were generated for each protein with each system differing in the initial position and orientation of the molecules. The seven small molecules used were benzene (benz), propane (prpa), methanol, formamide, acetaldehyde, methyl-ammonium (mamm) and acetate (acet). As done in previous implementations,6 (link) repulsive inter-molecule interactions were introduced between the following pairs: benz:benz, benz:prpa, prpa:prpa, mamm:acet, mamm:mamm, and acet:acet. The latter two terms were only included for technical ease; as the same-charged groups are not expected to be found close to each other, the repulsion is not expected to perturb the interaction of these groups with the protein. Secondly, the repulsive interactions are cut-off at 8 Å, such that small molecules occupying two protein sites separated by greater than this distance would not repel each other. Analagous rectangular systems, of size 80 Å X 60 Å X 50 Å, were setup in the absence of protein as required to calculate the fragment distributions in solution. The average system volume obtained from these NPT simulations were used to calculate bulk fragment concentrations used to normalize the FragMaps.
Raman E.P., Yu W., Lakkaraju S.K, & MacKerell AD J.r. (2013). Inclusion of multiple fragment types in the Site Identification by Ligand Competitive Saturation (SILCS) approach. Journal of chemical information and modeling, 53(12), 3384-3398.
Publication 2013
Acetaldehyde Acetate Ammonium ammonium acetate Benzene Crystallography Deletion Mutation Dietary Fiber Disgust Epistropheus Factor Xa formamide HIV Protease Hydrogen Ions Ligands Methanol methyl acetate Mitogen-Activated Protein Kinase 14 Propane Proteins Radius Ribonucleases

Most recents protocols related to «Benzene»

1
Synthesis of Methacrylate-Functionalized Siloxane Polymer
Not available on PMC !

Example 22

To a four-necked flask (1 L volume) equipped with stirring blades, a thermometer, a dropping funnel and a condenser tube, 500 mL of toluene, 30.6 g (0.11 mol) of 4,4′-(propane-2,2-diyl)bis(isocyanate-benzene), and 63.1 mg of p-methoxyphenol were added and dissolved. Next, 14.3 g (0.11 mol) of 2-hydroxyethyl methacrylate was weighed in a beaker, 150 mL of toluene was added, and the mixture was stirred thoroughly and transferred to a dropping funnel. The four-necked flask was immersed in an oil bath heated to 80° C., and 2-hydroxyethyl methacrylate was added dropwise with stirring. After completion of the dropwise addition, the reaction was continued while maintaining the temperature of an oil bath for 24 hours, leading to aging. After completion of the aging, the four-necked flask was removed from the oil bath and the reaction product was returned to room temperature, and then HPLC and FT-IR measurements were performed. Analysis conditions of the HPLC measurement are as follows: a column of ZORBAX-ODS, acetonitrile/distilled water of 7/3, a flow rate of 0.5 mL/min, a multi-scanning UV detector, an RI detector and an MS detector. The FT-IR measurement was performed by an ATR method. As a result of the HPLC measurement, the raw materials 4,4′-(propane-2,2-diyl)bis(isocyanate-benzene) and 2-hydroxyethyl methacrylate disappeared and a new peak of 2-(((4-(2-(4-isocyanate-phenyl)propane-2-yl)phenyl)carbamoyl)oxy)ethyl methacrylate (molecular weight 408.45) was confirmed. As a result of FT-IR measurement, a decrease in isocyanate absorption intensity at 2280-2250 cm−1 and a disappearance of hydroxy group absorption near 3300 cm−1 were confirmed, and a new absorption attributed to urethane group at 1250 cm−1 was confirmed. Next, to a toluene solution containing 40.8 g (0.10 mol) of the precursor compound synthesized in the above procedure, 22.2 g (0.10 mol) of 3-(triethoxysilyl)propan-1-ol was added dropwise with stirring. The reaction was performed with the immersion in an oil bath heated to 80° C. in the same way as in the first step. After completion of the dropwise addition, the reaction was continued for 24 hours, leading to aging. After completion of the aging, HPLC and FT-IR measurements were performed. As a result of the HPLC measurement, the peaks of the raw materials 2-(((4-(2-(4-isocyanate-phenyl)propane-2-yl)phenyl)carbamoyl)oxy)ethyl methacrylate and 3-(triethoxysilyl)propan-1-ol disappeared and 2-(((4-(2-(4-(((3-(triethoxysilyl)propoxy)carbonyl)amino)phenyl)propan-2-yl)phenyl)carbamoyl)oxy)ethyl methacrylate (molecular weight 630.81) was confirmed. As a result of FT-IR measurement, a disappearance of isocyanate absorption at 2280-2250 cm−1 and a disappearance of hydroxy group absorption near 3300 cm−1 were confirmed. The chemical structure formula of the compound synthesized in this synthetic example are described below.

[Figure (not displayed)]

US11866590B2. Diisocyanate-based radical polymerizable silane coupling compound having an urethane bond (2024-01-09). KABUSHIKI KAISHA SHOFU [JP]. Inventors: Kiyomi Fuchigami [JP], Kenzo Yamamoto [JP], Naoya Kitada [JP], Kazuya Shinno [JP].
Full text: Click here
Patent 2024
2-hydroxyethyl methacrylate acetonitrile Anabolism Bath Benzene ethylmethacrylate High-Performance Liquid Chromatographies Isocyanates Propane Silanes Submersion Thermometers Toluene Urethane
2
Synthesis of (S)-2-(4-(6-((2,4-difluorobenzyl)oxy)pyridin-2-yl)-2,5-difluorobenzyl)-1-(4,4-dimethyltetrahydrofuran-3-yl)-1H-benzo[d]imidazole-6-carboxylic acid
Not available on PMC !

Example 466

(S)-2-(4-(6-((2,4-difluorobenzyl)oxy)pyridin-2-yl)-2,5-difluorobenzyl)-1-(4,4-dimethyltetrahydrofuran-3-yl)-1H-benzo[d]imidazole-6-carboxylic acid was prepared in a manner as described in Procedure 27, starting with Intermediates I-1219 and 1-(bromomethyl)-2,4-difluoro-benzene. 1H NMR (400 MHz, Methanol-d4) δ 8.91 (s, 1H), 8.19 (dd, J=8.6, 1.4 Hz, 1H), 7.96 (dd, J=10.8, 6.3 Hz, 1H), 7.89-7.70 (m, 2H), 7.65-7.52 (m, 2H), 7.41 (dd, J=11.2, 6.0 Hz, 1H), 7.10-6.94 (m, 2H), 6.90 (d, J=8.2 Hz, 1H), 5.52 (s, 2H), 5.16 (d, J=6.4 Hz, 1H), 4.82-4.60 (m, 3H), 4.53 (dd, J=11.6, 6.7 Hz, 1H), 4.00 (d, J=8.9 Hz, 1H), 3.85 (d, J=8.9 Hz, 1H), 1.42 (s, 3H), 0.77 (s, 3H). ES/MS m/z: 606.3 (M+H+).

US11858918B2. GLP-1R modulating compounds (2024-01-02). Gilead Sciences, Inc. [US]. Inventors: Megan K. Armstrong [US], James S. Cassidy [US], Elbert Chin [US], Chienhung Chou [US], Jeromy J. Cottell [US], Chao-I Hung [US], Kavoos Kolahdouzan [US], David W. Lin [US], Michael L. Mitchell [US], Ezra Roberts [US], Scott D. Schroeder [US], Nathan D. Shapiro [US], James G. Taylor [US], Rhiannon Thomas-Tran [US], Nathan E. Wright [US], Zheng-Yu Yang [US].
Full text: Click here
Patent 2024
1H NMR Benzene Carboxylic Acids imidazole Methanol
3
Synthesis of Block Copolymer Polyamide Acid
Not available on PMC !

Example 2

209.14 g of N-methylpyrrolidone, 11.41 g or 0.05 mol of 4-Aminobenzoic acid 4-aminophenyl ester were added into a container and stirred to be dissolved. 7.76 g or 0.025 mol of bis-(3-phthalyl anhydride) ether and 13.01 g or 0.025 mol of 4,4′-(4,4′-Isopropylidenediphenoxybis(phthalic anhydride)(BPADA) were added into the container and stirred for 1 hour to react. 14.62 g or 0.05 mol of 1,3-Bis(3-aminophenoxy)benzene was added into the container and stirred until dissolved. 22.93 g or 0.05 mol of p-Phenylene bis(trimellitate) dianhydride was added into the container and stirred for 48 hours to react thereby obtaining a block copolymer of polyamide acid.

227.29 g of N-methylpyrrolidone, 11.41 g or 0.05 mol of 4-Aminobenzoic acid 4-aminophenyl ester were added into a container and stirred until dissolved. 22.93 g or 0.05 mol of p-Phenylene bis(trimellitate) dianhydride was added into the container and stirred for 1 hour to react. 25.92 g or 0.05 mol of 2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane was added into the container and stirred until dissolved. 15.51 g or 0.05 mol of bis-(3-phthalyl anhydride) ether was added into the container and stirred for 48 hours to react, thereby obtaining a block copolymer of polyamide acid.

US11859038B2. Method for manufacturing a block copolymer of polyamide acid (2024-01-02). Zhen Ding Technology Co., Ltd. [TW]. Inventors: Kuan-Wei Lee [TW], Szu-Hsiang Su [TW], Shou-Jui Hsiang [TW], Pei-Jung Wu [TW], Wei-Hsin Huang [TW].
Full text: Click here
Patent 2024
1-methyl-2-pyrrolidinone 4-Aminobenzoic Acid Acids Anhydrides Benzene Esters Ethers Nylons Phthalic Anhydrides
4
Synthesis of Block Copolymer Polyamide Acid
Not available on PMC !

Example 4

233.92 g of N-methylpyrrolidone, 5.71 g or 0.025 mol of 4-Aminobenzoic acid 4-aminophenyl ester, and 8.71 g or 0.025 mol of Bis(4-aminophenyl)terephthalate (BPTP) were added into a container and stirred until dissolved. 26.02 g or 0.05 mol of 4,4′-(4,4′-Isopropylidenediphenoxybis(phthalic anhydride) was added into the container and stirred for 1 hour to react. 14.62 g or 0.05 mol of 1,3-Bis(3-aminophenoxy)benzene was added into the container and stirred until dissolved. 22.93 g or 0.05 mol of p-Phenylene bis(trimellitate) dianhydride was added into the second container and stirred for 48 hour to react, thereby obtaining a block copolymer of polyamide acid.

211.10 g of N-methylpyrrolidone, 11.41 g or 0.05 mol of 4-Aminobenzoic acid 4-aminophenyl ester were added into a container and stirred until dissolved. 22.93 g or 0.05 mol of p-Phenylene bis(trimellitate) dianhydride was added into the container and stirred for 1 hour to react. 14.62 g or 0.05 mol of 1,3-Bis(3-aminophenoxy)benzene was added into the container and stirred until dissolved. 15.51 g or 0.05 mol of bis-(3-phthalyl anhydride) ether was added into the container and stirred for 48 hours to react, thereby obtaining a block copolymer of polyamide acid.

US11859038B2. Method for manufacturing a block copolymer of polyamide acid (2024-01-02). Zhen Ding Technology Co., Ltd. [TW]. Inventors: Kuan-Wei Lee [TW], Szu-Hsiang Su [TW], Shou-Jui Hsiang [TW], Pei-Jung Wu [TW], Wei-Hsin Huang [TW].
Full text: Click here
Patent 2024
1-methyl-2-pyrrolidinone 4-Aminobenzoic Acid Acids Anhydrides Benzene Esters Ethers Nylons Phthalic Anhydrides terephthalate
5
Synthesis of Benzo[d]imidazole-6-carboxylic Acid Derivative
Not available on PMC !

Example 457

(S)-2-(4-(6-((3,4-difluorobenzyl)oxy)pyridin-2-yl)-2,5-difluorobenzyl)-1-(4,4-dimethyltetrahydrofuran-3-yl)-1H-benzo[d]imidazole-6-carboxylic acid was prepared in a manner as described in Procedure 27, starting with Intermediates I-1219 and 4-(chloromethyl)-1,2-difluoro-benzene. 1H NMR (400 MHz, Methanol-d4) δ 8.88 (s, 1H), 8.16 (dd, J=8.6, 1.4 Hz, 1H), 7.91 (dd, J=10.8, 6.3 Hz, 1H), 7.87-7.73 (m, 2H), 7.57 (dd, J=7.4, 1.6 Hz, 1H), 7.46-7.35 (m, 2H), 7.35-7.17 (m, 2H), 6.93 (d, J=8.3 Hz, 1H), 5.47 (s, 2H), 5.13 (d, J=6.5 Hz, 1H), 4.82-4.60 (m, 3H), 4.52 (dd, J=11.6, 6.7 Hz, 1H), 4.00 (d, J=8.9 Hz, 1H), 3.84 (d, J=8.9 Hz, 1H), 1.41 (s, 3H), 0.75 (s, 3H). ES/MS m/z: 606.2 (M+H+).

US11858918B2. GLP-1R modulating compounds (2024-01-02). Gilead Sciences, Inc. [US]. Inventors: Megan K. Armstrong [US], James S. Cassidy [US], Elbert Chin [US], Chienhung Chou [US], Jeromy J. Cottell [US], Chao-I Hung [US], Kavoos Kolahdouzan [US], David W. Lin [US], Michael L. Mitchell [US], Ezra Roberts [US], Scott D. Schroeder [US], Nathan D. Shapiro [US], James G. Taylor [US], Rhiannon Thomas-Tran [US], Nathan E. Wright [US], Zheng-Yu Yang [US].
Full text: Click here
Patent 2024
1H NMR Benzene Carboxylic Acids imidazole Methanol

Top products related to «Benzene»

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Toluene by Merck Group
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Toluene is a colorless, flammable liquid with a distinctive aromatic odor. It is a common organic solvent used in various industrial and laboratory applications. Toluene has a chemical formula of C6H5CH3 and is derived from the distillation of petroleum.
2
Ethanol by Merck Group
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Ethanol is a clear, colorless liquid chemical compound commonly used in laboratory settings. It is a key component in various scientific applications, serving as a solvent, disinfectant, and fuel source. Ethanol has a molecular formula of C2H6O and a range of industrial and research uses.
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WST-1 is a colorimetric assay reagent used for the quantitative determination of cell proliferation and cell viability in cell biology applications. It measures the activity of cellular enzymes that reduce the tetrazolium dye WST-1 into a soluble colored formazan product.
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Dimethyl sulfoxide (dmso) by Merck Group
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7
Acetonitrile by Merck Group
Sourced in Germany, United States, Italy, India, China, United Kingdom, France, Poland, Spain, Switzerland, Australia, Canada, Brazil, Sao Tome and Principe, Ireland, Belgium, Macao, Japan, Singapore, Mexico, Austria, Czechia, Bulgaria, Hungary, Egypt, Denmark, Chile, Malaysia, Israel, Croatia, Portugal, New Zealand, Romania, Norway, Sweden, Indonesia
Acetonitrile is a colorless, volatile, flammable liquid. It is a commonly used solvent in various analytical and chemical applications, including liquid chromatography, gas chromatography, and other laboratory procedures. Acetonitrile is known for its high polarity and ability to dissolve a wide range of organic compounds.
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Acetone by Merck Group
Sourced in Germany, United States, United Kingdom, Italy, India, Spain, China, Poland, Switzerland, Australia, France, Canada, Sweden, Japan, Ireland, Brazil, Chile, Macao, Belgium, Sao Tome and Principe, Czechia, Malaysia, Denmark, Portugal, Argentina, Singapore, Israel, Netherlands, Mexico, Pakistan, Finland
Acetone is a colorless, volatile, and flammable liquid. It is a common solvent used in various industrial and laboratory applications. Acetone has a high solvency power, making it useful for dissolving a wide range of organic compounds.
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N n dimethylformamide (dmf) by Merck Group
Sourced in United States, Germany, United Kingdom, China, Italy, Canada, India, Australia, Japan, Spain, Singapore, Sao Tome and Principe, Poland, France, Switzerland, Macao, Chile, Belgium, Czechia, Hungary, Netherlands
N,N-dimethylformamide is a clear, colorless liquid organic compound with the chemical formula (CH3)2NC(O)H. It is a common laboratory solvent used in various chemical reactions and processes.
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Chloroform by Merck Group
Sourced in United States, Germany, United Kingdom, India, Italy, Spain, France, Canada, Switzerland, China, Australia, Brazil, Poland, Ireland, Sao Tome and Principe, Chile, Japan, Belgium, Portugal, Netherlands, Macao, Singapore, Sweden, Czechia, Cameroon, Austria, Pakistan, Indonesia, Israel, Malaysia, Norway, Mexico, Hungary, New Zealand, Argentina
Chloroform is a colorless, volatile liquid with a characteristic sweet odor. It is a commonly used solvent in a variety of laboratory applications, including extraction, purification, and sample preparation processes. Chloroform has a high density and is immiscible with water, making it a useful solvent for a range of organic compounds.

More about "Benzene"

Benzene, a colorless and flammable aromatic hydrocarbon, is a widely used industrial chemical with the chemical formula C6H6.
This versatile compound is found naturally in crude oil and gasoline, and is a key component in the production of various fuels, solvents, and plastics.
Toluene, another aromatic hydrocarbon, is often used as a substitute for benzene due to its similar properties.
Ethanol and methanol, on the other hand, are alcohols that can be used as alternative fuels or solvents.
Sodium hydroxide, also known as lye, is a common chemical used in various industrial processes, including those involving benzene.
The WST-1 assay, which utilizes the tetrazolium salt WST-1, is a popular method for evaluating the cytotoxicity of substances like benzene.
DMSO (dimethyl sulfoxide) is a versatile solvent that can be used in conjunction with WST-1 for benzene-related research.
Acetonitrile and acetone are additional solvents that may be employed in benzene-related analyses, while N,N-dimethylformamide and chloroform are other commonly used laboratory chemicals.
Understanding the properties, behavior, and potential hazards of benzene is crucial for researchers and industries working with this substance.
The PubCompare.ai platform can assist in optimizing benzene research by providing access to relevant protocols and leveraging AI-powered comparisons to identify the best approaches and products, ultimately streamlining the analysis process.