Methyl Benzimidazole-5-carboxylate - CAS 26663-77-4

Catalog:	BB019339
Product Name:	Methyl Benzimidazole-5-carboxylate
CAS:	26663-77-4
Synonyms:	3H-benzimidazole-5-carboxylic acid methyl ester; methyl 3H-benzimidazole-5-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3H-benzimidazole-5-carboxylate
Description:	An intermediate used for the synthesis of a number of bioisosteric benzimidazoles as inhibitors of human cytosolic phospholipase A2α.
Molecular Weight:	176.17
Molecular Formula:	C9H8N2O2
Canonical SMILES:	COC(=O)C1=CC2=C(C=C1)N=CN2
InChI:	InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChI Key:	WJHHIVYNOVTVGY-UHFFFAOYSA-N
Boiling Point:	416.2 ℃ at 760 mmHg
Density:	1.324 g/cm³
MDL:	MFCD03407310
LogP:	1.34950

Publication Number	Title	Priority Date
WO-2021204626-A1	Aryl and heteroaryl-carboxamide substituted heteroaryl compounds as tyk2 inhibitors	20200406
WO-2021136244-A1	Tricyclic compound, and preparation method therefor and medical use thereof	20191230
WO-2020254603-A1	CONJUGATES OF Ï€-ELECTRON-PAIR-DONATING HETEROAROMATIC NITROGEN-COMPRISING COMPOUNDS	20190621
CN-112010855-A	Hexacyclic piperazinedione compounds, preparation, biological activity and application thereof	20190528
CN-112010929-A	RGD sequence peptide modified hexacyclic piperazinedione, preparation, transfer-resistant activity and application thereof	20190528

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[17746-05-3]
Undecanoyl chloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	208
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.058577502
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	176.058577502
Rotatable Bond Count:	2
Topological Polar Surface Area:	55 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7