2-Amino-6-chlorobenzimidazole - CAS 5418-93-9

Name: 2-Amino-6-chlorobenzimidazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028550
Product Name:	2-Amino-6-chlorobenzimidazole
CAS:	5418-93-9
Synonyms:	6-chloro-1H-benzimidazol-2-amine; 6-chloro-1H-benzimidazol-2-amine

Technical Data

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Literatures

Computed Properties

IUPAC Name:	6-chloro-1H-benzimidazol-2-amine
Description:	2-Amino-6-chlorobenzimidazole (CAS# 5418-93-9 ) is a useful research chemical.
Molecular Weight:	167.60
Molecular Formula:	C7H6ClN3
Canonical SMILES:	C1=CC2=C(C=C1Cl)NC(=N2)N
InChI:	InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
InChI Key:	PDOCNPCPPLPXRV-UHFFFAOYSA-N
Boiling Point:	402.5 °C at 760 mmHg
Density:	1.533 g/cm³
MDL:	MFCD00749332
LogP:	2.37970

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Related Functional Groups

Amines and Anilines

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[1006473-17-1]C13H15F2N3
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[1106917-71-8]C8H10ClF2NO
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1082066-00-9]C7H8N2O
1-Cyclopropyl-1H-pyrazole-4-carbaldehyde
[1431970-24-9]C8H14ClF2N3
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride

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

Publication Number	Title	Priority Date
US-2021128561-A1	MRGX Receptor Antagonists	20191031
WO-2021022061-A1	Aryl hydrocarbon receptor activators	20190730
KR-20200107339-A	Organic compound and organic electroluminescent device comprising the same	20190307
WO-2020180127-A1	Organic compound and organic electroluminescent device comprising same	20190307
WO-2019118785-A2	Inhibitors of integrated stress response pathway	20171213

PMID	Publication Date	Title	Journal
20642456	20101001	Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors	The Biochemical journal
20656487	20100901	Fragment-based discovery and optimization of BACE1 inhibitors	Bioorganic & medicinal chemistry letters
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
17074492	20070115	Molecular modeling of some 1H-benzimidazole derivatives with biological activity against Entamoeba histolytica: a comparative molecular field analysis study	Bioorganic & medicinal chemistry
12643925	20030324	Conformationally-restricted analogues and partition coefficients of the 5-HT3 serotonin receptor ligands meta-chlorophenylbiguanide (mCPBG) and meta-chlorophenylguanidine (mCPG)	Bioorganic & medicinal chemistry letters

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.0250249
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	167.0250249
Rotatable Bond Count:	0
Topological Polar Surface Area:	54.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9