5-Methylbenzimidazole - CAS 614-97-1

Catalog:	BB031146
Product Name:	5-Methylbenzimidazole
CAS:	614-97-1
Synonyms:	6-methyl-1H-benzimidazole; 6-methyl-1H-benzimidazole

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Computed Properties

IUPAC Name:	6-methyl-1H-benzimidazole
Description:	5-Methylbenzimidazole (CAS# 614-97-1) is a useful research chemical.
Molecular Weight:	132.16
Molecular Formula:	C8H8N2
Canonical SMILES:	CC1=CC2=C(C=C1)N=CN2
InChI:	InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChI Key:	RWXZXCZBMQPOBF-UHFFFAOYSA-N
Boiling Point:	169-172 °C (1 mmHg)
Melting Point:	114-117 °C
Density:	1.186 g/cm³
MDL:	MFCD00010740
LogP:	1.87130

Publication Number	Title	Priority Date
WO-2021120890-A1	Pyrazolyl derivatives useful as anti-cancer agents	20191220
WO-2021122745-A1	4-[[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]piperidin-3-ol compounds and their therapeutic use	20191216
WO-2021115489-A1	Novel heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases	20191214
WO-2021110076-A1	Oxamide derivatives, preparation method therefor and use thereof in medicine	20191204
WO-2021108803-A1	Fused pyrimidine pyridinone compounds as jak inhibitors	20191126

PMID	Publication Date	Title	Journal
21297296	20110101	Effect of substitution on the antimycobacterial activity of 2-(substituted benzyl)sulfanyl benzimidazoles, benzoxazoles, and benzothiazoles--a quantitative structure-activity relationship study	Chemical & pharmaceutical bulletin
20395166	20100701	Molecular structure and vibrational spectra of 2- and 5-methylbenzimidazole molecules by density functional theory	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21583121	20090514	2-Meth-oxy-6-(6-methyl-1H-benzimidazol-2-yl)phenol	Acta crystallographica. Section E, Structure reports online
17379526	20070515	The screening and characterization of 6-aminopurine-based xanthine oxidase inhibitors	Bioorganic & medicinal chemistry
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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GHS Hazard Statement:	H302 (42.86%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.068748264
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	132.068748264
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7