1-Methylbenzimidazole-5-carboxylic Acid - CAS 53484-17-6

Catalog:	BB028245
Product Name:	1-Methylbenzimidazole-5-carboxylic Acid
CAS:	53484-17-6
Synonyms:	1-methyl-5-benzimidazolecarboxylic acid; 1-methylbenzimidazole-5-carboxylic acid

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Computed Properties

IUPAC Name:	1-methylbenzimidazole-5-carboxylic acid
Description:	1-Methylbenzimidazole-5-carboxylic Acid (CAS# 53484-17-6) is a useful research chemical.
Molecular Weight:	176.17
Molecular Formula:	C9H8N2O2
Canonical SMILES:	CN1C=NC2=C1C=CC(=C2)C(=O)O
InChI:	InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
InChI Key:	KAJLCBKTWRUQOI-UHFFFAOYSA-N
Boiling Point:	411.1 °C at 760 mmHg
Density:	1.35 g/cm³
MDL:	MFCD06809665
LogP:	1.27150

Publication Number	Title	Priority Date
WO-2021057910-A1	Peptidylarginine deiminase inhibitor and use thereof	20190927
WO-2020094156-A1	Diheterocycle-substituted pyridine-2(1h)-ketone derivative, preparation method therefore and pharmaceutical use thereof	20181111
WO-2020033488-A1	Substituted benzimidazoles as pad4 inhibitors	20180808
TW-202019411-A	Substituted benzimidazole as PAD4 inhibitor	20180808
TW-202019415-A	Indole and azaindole inhibitors of PAD enzyme	20180808

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GHS Hazard Statement:	H302 (100%): 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:	220
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:	1
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1