3-Amino-5-(aminomethyl)-1H-indazole - CAS 267876-23-3

Catalog:	BB019361
Product Name:	3-Amino-5-(aminomethyl)-1H-indazole
CAS:	267876-23-3
Synonyms:	5-(aminomethyl)-1H-indazol-3-amine; 5-(aminomethyl)-1H-indazol-3-amine

Technical Data

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Computed Properties

IUPAC Name:	5-(aminomethyl)-1H-indazol-3-amine
Description:	3-Amino-5-(aminomethyl)-1H-indazole (CAS# 267876-23-3) is an intermediate in the preparation of thrombin inhibitors.
Molecular Weight:	162.19
Molecular Formula:	C8H10N4
Canonical SMILES:	C1=CC2=C(C=C1CN)C(=NN2)N
InChI:	InChI=1S/C8H10N4/c9-4-5-1-2-7-6(3-5)8(10)12-11-7/h1-3H,4,9H2,(H3,10,11,12)
InChI Key:	KVMMHNZNFNONKD-UHFFFAOYSA-N
LogP:	1.23420

Publication Number	Title	Priority Date
US-6506754-B1	Non-covalent thrombin inhibitors	20000414
US-6506760-B1	Substituted hydrazinyl heteroaromatic inhibitors of thrombin	20000414
US-6506761-B1	Substituted hydrazinyl heteroaromatic inhibitors of thrombin	20000414
US-6541467-B1	Thrombin inhibitors having a lactam at P3	20000414
WO-0179195-A2	Pyridine and pyrazine derivatives as thrombin inhibitors	20000414

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.090546336
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	162.090546336
Rotatable Bond Count:	1
Topological Polar Surface Area:	80.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1