3-(1-Imidazolyl)aniline - CAS 112677-67-5

Catalog:	BB003019
Product Name:	3-(1-Imidazolyl)aniline
CAS:	112677-67-5
Synonyms:	3-(1-imidazolyl)aniline; 3-imidazol-1-ylaniline

Technical Data

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Computed Properties

IUPAC Name:	3-imidazol-1-ylaniline
Description:	3-(1-Imidazolyl)aniline (CAS# 112677-67-5) is a useful reagent for many copper-catalyzed reactions.
Molecular Weight:	159.19
Molecular Formula:	C9H9N3
Canonical SMILES:	C1=CC(=CC(=C1)N)N2C=CN=C2
InChI:	InChI=1S/C9H9N3/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,10H2
InChI Key:	JVKJLZRWXBUBFN-UHFFFAOYSA-N
Storage:	Keep in dark place, Sealed in dry, Room Temperature
MDL:	MFCD09258808
LogP:	2.03570

Publication Number	Title	Priority Date
WO-2021105906-A1	Aryl and heteroaryl compounds, and therapeutic uses thereof in conditions associated with the alteration of the activity of galactocerebrosidase	20191125
WO-2015150337-A1	Lim kinase inhibitors	20140401
CN-105324402-A	Heat-curable resin composition containing polymer having specific terminal structure	20130621
WO-2014165815-A2	Nonsteroidal and steroidal compounds with potent androgen receptor down-regulation and anti prostate cancer activity	20130404
US-10000482-B2	Kinase inhibitors	20121019

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GHS Hazard Statement:	H302 (50%): 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:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.079647300
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	159.079647300
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1