Category: imidazoles-derivatives

Tetko, Igor V. published the artcileApplication of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database, Recommanded Product: 4-((1H-Imidazol-1-yl)methyl)benzoic acid, the main research area is partition ALOGPS QSAR.

The ALOGPS 2.1 was developed to predict 1-octanol/water partition coefficients, logP, and aqueous solubility of neutral compounds An exclusive feature of this program is its ability to incorporate new user-provided data by means of self-learning properties of Associative Neural Networks. Using this feature, it calculated a similar performance, RMSE = 0.7 and mean average error 0.5, for 2569 neutral logP, and 8122 pH-dependent logD7.4, distribution coefficients from the AstraZeneca “”inhouse”” database. The high performance of the program for the logD7.4 prediction looks surprising, because this property also depends on ionization constants pKa. Therefore, logD7.4 is considered to be more difficult to predict than its neutral analog. We explain and illustrate this result and, moreover, discuss a possible application of the approach to calculate other pharmacokinetic and biol. activities of chems. important for drug development.

Journal of Pharmaceutical Sciences published new progress about Neural network modeling. 94084-75-0 belongs to class imidazoles-derivatives, name is 4-((1H-Imidazol-1-yl)methyl)benzoic acid, and the molecular formula is C11H10N2O2, Recommanded Product: 4-((1H-Imidazol-1-yl)methyl)benzoic acid.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Galasso, Vinicio published the artcileElectronic structure and absorption spectra of indolizines, Product Details of C6H5N3, the main research area is INDOLIZINES SPECTRA.

The electronic structure and spectra of indolizine and a large number of its aza-derivatives have been calculated by the S.C.F.M.O.-C.I. method, taking into account all the singlet monoexcited configurations. The results are in good agreement with the experiment The assignment of the observed bands is also discussed. 17 references.

Theoretica Chimica Acta published new progress about Electron configuration. 274-78-2 belongs to class imidazoles-derivatives, name is Imidazo[1,2-c]pyrimidine, and the molecular formula is C6H5N3, Product Details of C6H5N3.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Raczynska, E. D. published the artcileApplication of semiempirical method (AM1) to the study of tautomeric equilibria in the gas phase for simple compounds containing the amidine group: 4(5)-substituted imidazoles, HPLC of Formula: 30086-17-0, the main research area is MO gas phase tautomeric equilibrium imidazole; protonation amidine imidazole derivative; acid base equilibrium amidine imidazole derivative.

Semiempirical method (AM1) has been used to predict the tautomeric equilibrium constants (pKT) in the gas phase for 4(5)-substituted imidazoles. The pKT values have been calculated on the basis of heats of formation of individual tautomers. In calculations it has been assumed that the TΔS term has the same value for both tautomers. For comparison, the pKT values have also been estimated on the basis of the calculated (by AM1) proton affinities of N-methyl-4- and 5-substituted imidazoles. Both estimations give almost the same pKT values. Obtained results are compared with those found in solution Comparison shows that the gas-phase substituent effects do not reproduce well those in solution To find an explanation of this observation, the influence of rotational isomerism of substituent on the tautomeric equilibrium constant has been studied. Proton affinities and deprotonation enthalpies of 4- and 5-substituted imidazoles have also been calculated For unsubstituted imidazole, 4(5)-methyl-imidazole and their N-Me derivatives they are compared with those exptl. obtained. Errors are considerably smaller than the average errors of AM1 method for nitrogen acids and bases.

Analytica Chimica Acta published new progress about Acid-base equilibrium. 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, HPLC of Formula: 30086-17-0.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Chattopadhyay, Gautam published the artcileA domino type one-flask synthesis of 1-substituted-5-aminoimidazole-4-carboxamides and ring transformation to pyrazine under microwave through suitable aminoimidazoliumcarboxamide, COA of Formula: C5H8N4O, the main research area is aminoimidazolecarboxamide preparation ring expansion; imidazolecarboxamide amino preparation ring expansion; pyrazinone preparation; oximinocyanoacetamide amine reductive heterocyclization.

Reductive heterocyclization of H2NCOC(:NOH)CN in the presence of HC(OEt)3 and appropriate amines affords 1-substituted 5-aminoimidazole-4-carboxamides. 4-Amino-5-carboxamido-3-diphenylmethyl-1-phenacylimidazolium bromide, generated in situ from 5-amino-1-(diphenylmethyl)imidazole-4-carboxamide, furnishes a ring-expanded pyrazine, 3-{amino[(diphenylmethyl)amino]methylene}-6-phenyl-2-pyrazinone, with methanolic alkali under microwave irradiation in excellent yield.

Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry published new progress about Microwave irradiation. 21343-04-4 belongs to class imidazoles-derivatives, name is 5-Amino-1-methyl-1H-imidazole-4-carboxamide, and the molecular formula is C5H8N4O, COA of Formula: C5H8N4O.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Suwinski, Jerzy published the artcileNitroimidazoles. Part V. Chloronitroimidazoles from dinitroimidazoles. A reinvestigation, Application In Synthesis of 18874-52-7, the main research area is chloronitroimidazole; imidazole chloronitro; nitroimidaxole replacement chlorine.

5(4)-Chloro- and 2-chloro-4(5)-nitroimidazole or their N-Me derivatives were prepared by ≥2 independent routes. Contrary to some former reports, only 2-chloro-4-(or 5)-nitroimidazoles were obtained from 2,4(or 5)-dinitroimidazoles. In 4,5-dinitroimidazoles only a nitro group in the 5 position was replaced by a chlorine atom.

Polish Journal of Chemistry published new progress about Substitution reaction. 18874-52-7 belongs to class imidazoles-derivatives, name is 5-Bromo-2-methyl-4-nitroimidazole, and the molecular formula is C4H4BrN3O2, Application In Synthesis of 18874-52-7.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Khan, Abdul Hakim published the artcileElectronic structure and spectra of indolizine and its aza derivatives, SDS of cas: 274-78-2, the main research area is PPP indolizine azaindolizine diazaindolizine electronic structure.

Indolizine and its aza derivatives were studied theor. using the method of Pariser, Parr and Pople modified by Dewar and Harget. The ground-state properties such as bond length, charge d., reactivity and π-dipole moment and other properties such as ionization potential, electron affinity, half-wave reduction potential and π* ← π spectra were predicted and correlated with the exptl. results where available.

Journal of the Indian Chemical Society published new progress about Atomization enthalpy. 274-78-2 belongs to class imidazoles-derivatives, name is Imidazo[1,2-c]pyrimidine, and the molecular formula is C6H5N3, SDS of cas: 274-78-2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Oguchi, Minoru published the artcileMolecular Design, Synthesis, and Hypoglycemic Activity of a Series of Thiazolidine-2,4-diones, Recommanded Product: Imidazo[1,2-a]pyridin-2-ylmethanol, the main research area is thiazolidinedione preparation hypoglycemic insulin resistance structure.

A series of imidazopyridine thiazolidine-2,4-diones were designed and synthesized from their corresponding pyridines. These compounds represent conformationally restricted analogs of the novel hypoglycemic compound rosiglitazone. The series was evaluated for its effect on insulin-induced 3T3-L1 adipocyte differentiation in vitro and its hypoglycemic activity in the genetically diabetic KK mouse in vivo. The structure-activity relationships are discussed. On the basis of the in vivo potency, 5-[4-(5-methoxy-3-methyl-3H-imidazo[4,5-b]pyridin-2-ylmethoxy)benzyl]thiazolidine-2,4-dione was selected as the candidate for further studies in a clin. setting.

Journal of Medicinal Chemistry published new progress about Antidiabetic agents. 82090-52-6 belongs to class imidazoles-derivatives, name is Imidazo[1,2-a]pyridin-2-ylmethanol, and the molecular formula is C8H8N2O, Recommanded Product: Imidazo[1,2-a]pyridin-2-ylmethanol.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Gianotti, Massimo published the artcileNovel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders, SDS of cas: 30086-17-0, the main research area is imidazo benzazepine derivative preparation dual H1 5HT2A antagonist structure; sleep disorder imidazo benzazepine derivative.

A novel imidazobenzazepine template (5a) with potent dual H1/5-HT2A antagonist activity was identified. Application of a zwitterionic approach to this poorly selective and poorly developable starting point successfully delivered a class of high quality leads, 3-[4-(3-R1-2-R-5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]-2,2-dimethylpropanoic acids (e.g., 9, 19, 20, and 21), characterized by potent and balanced H1/5-HT2A receptor antagonist activities and good developability profiles.

Bioorganic & Medicinal Chemistry Letters published new progress about 5-HT2A antagonists. 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, SDS of cas: 30086-17-0.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Jagadeesh, Rajenahally V. published the artcileSelective Oxidation of Alcohols to Esters Using Heterogeneous Co3O4-N@C Catalysts under Mild Conditions, Safety of Methyl 1H-benzo[d]imidazole-2-carboxylate, the main research area is carbon supported nitrogen ligated cobalt acetate complex pyrolysis; heterogeneous cobalt oxide catalyst preparation oxidative esterification alc oxygen.

Novel cobalt-based heterogeneous catalysts have been developed for the direct oxidative esterification of alcs. using mol. oxygen as benign oxidant. Pyrolysis of nitrogen-ligated cobalt(II) acetate supported on com. carbon transforms typical homogeneous complexes to highly active and selective heterogeneous Co3O4-N@C materials. By applying these catalysts in the presence of oxygen, the cross and self-esterification of alcs. to esters proceeds in good to excellent yields.

Journal of the American Chemical Society published new progress about Carbon black Role: RCT (Reactant), RACT (Reactant or Reagent). 5805-53-8 belongs to class imidazoles-derivatives, name is Methyl 1H-benzo[d]imidazole-2-carboxylate, and the molecular formula is C9H8N2O2, Safety of Methyl 1H-benzo[d]imidazole-2-carboxylate.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Singh, Rahul published the artcileFacile synthesis of C6-substituted benz[4,5]imidazo[1,2-a]quinoxaline derivatives and their anticancer evaluation, Recommanded Product: Methyl 1H-benzo[d]imidazole-2-carboxylate, the main research area is benzimidazoquinoxaline preparation anticancer activity; MDA-MB-468; NCI-60; anticancer agents; benzimidazole; breast cancer cell line; heterocycles; quinoxaline.

On the basis of the promising anticancer potential of imidazoquinoxaline as well as the structurally similar imidazoquinoline-derived scaffold, a set of C6-substituted benzimidazo[1,2-a]quinoxaline derivatives I (R = OMe, benzylaminyl, 1H-1,3-benzodiazol-1-yl, etc.) was prepared via two novel synthetic routes using com. available starting materials, with good to excellent yields and evaluated for their anticancer activity against the NCI-60 cancer cell lines. The one-dose (10μM) anticancer screening of the synthesized compounds I in the NCI-60 cell line panel revealed that the substituents have a significant role in the activity. In particular, compounds I (R = 1H-indol-1-yl, 1H-imidazol-1-yl, 1H-1,3-benzodiazol-1-yl) derivatives showed significant activity against the triple-neg. breast cancer cell line, MDA-MB-468. The lead compounds also exhibited notable IC50 values against another breast cancer cell line, MCF-7. Furthermore, synthesized compounds I were relatively nontoxic to normal cell lines: HEK293 (human embryonic kidney cell line) and MCF12A (nontumorigenic human breast epithelial cell line). The IC50 values against healthy cells were at least 5- to 11-fold higher, offering a new class of heterocycles that can be further developed as promising therapeutics for cancer treatment.

Archiv der Pharmazie (Weinheim, Germany) published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 5805-53-8 belongs to class imidazoles-derivatives, name is Methyl 1H-benzo[d]imidazole-2-carboxylate, and the molecular formula is C9H8N2O2, Recommanded Product: Methyl 1H-benzo[d]imidazole-2-carboxylate.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem