2-Aminobenzimidazole-5-carbonitrile - CAS 63655-40-3

Catalog:	BB032229
Product Name:	2-Aminobenzimidazole-5-carbonitrile
CAS:	63655-40-3
Synonyms:	2-amino-3H-benzimidazole-5-carbonitrile; 2-amino-3H-benzimidazole-5-carbonitrile

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Computed Properties

IUPAC Name:	2-amino-3H-benzimidazole-5-carbonitrile
Description:	2-Aminobenzimidazole-5-carbonitrile (CAS# 63655-40-3) is a useful research chemical compound.
Molecular Weight:	158.16
Molecular Formula:	C8H6N4
Canonical SMILES:	C1=CC2=C(C=C1C#N)NC(=N2)N
InChI:	InChI=1S/C8H6N4/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H3,10,11,12)
InChI Key:	PNMKRBOIMTZVLQ-UHFFFAOYSA-N
Boiling Point:	465.9 °C at 760 mmHg
Density:	1.43 g/cm³
LogP:	1.59798

Publication Number	Title	Priority Date
US-2021128561-A1	MRGX Receptor Antagonists	20191031
CN-105384693-A	Compound containing benzoxazole ring bis(azo) structure, synthetic method for compound and use of compound	20151021
CN-105384693-B	Compound, its synthetic method and the purposes of the structure of bisazo containing benzoxazole ring	20151021
CA-2915566-A1	2,3-dihydrobenzofuran-5-yl compounds as dyrk kinase inhibitors	20130618
JP-2016521762-A	2,3-Dihydrobenzofuran-5-yl compounds as DYRK kinase inhibitors	20130618

PMID	Publication Date	Title	Journal
19527033	20090723	One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening	Journal of medicinal chemistry

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.059246208
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	158.059246208
Rotatable Bond Count:	0
Topological Polar Surface Area:	78.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1