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5-(aminomethyl)-2-thiophenecarbonitrile hydrochloride

5-(aminomethyl)-2-thiophenecarbonitrile hydrochloride - CAS 172349-10-9

Catalog:	BB012818
Product Name:	5-(aminomethyl)-2-thiophenecarbonitrile hydrochloride
CAS:	172349-10-9
Synonyms:	5-(aminomethyl)-2-thiophenecarbonitrile;hydrochloride; 5-(aminomethyl)thiophene-2-carbonitrile;hydrochloride

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Computed Properties

IUPAC Name:	5-(aminomethyl)thiophene-2-carbonitrile;hydrochloride
Description:	5-(aminomethyl)-2-thiophenecarbonitrile hydrochloride (CAS# 172349-10-9) is a useful intermediate of oral thrombin inhibitor.
Molecular Weight:	174.65
Molecular Formula:	C6H7ClN2S
Canonical SMILES:	C1=C(SC(=C1)C#N)CN.Cl
InChI:	InChI=1S/C6H6N2S.ClH/c7-3-5-1-2-6(4-8)9-5;/h1-2H,3,7H2;1H
InChI Key:	ORXSASOZUVSWPV-UHFFFAOYSA-N
Boiling Point:	301 °C at 760 mmHg
Purity:	95 %
LogP:	2.58078

Publication Number	Title	Priority Date
US-2021171512-A1	Masp-2 inhibitors and methods of use	20191204
US-2021171531-A1	Masp-2 inhibitors and methods of use	20191204
WO-2021113682-A1	Masp-2 inhibitors and methods of use	20191204
WO-2021113690-A1	Masp-2 inhibitors and methods of use	20191204
CN-103781776-A	Novel 2-piperidin-1-yl-acetamide compounds for use as tankyrase inhibitors	20110713

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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:	137
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.0018471
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	174.0018471
Rotatable Bond Count:	1
Topological Polar Surface Area:	78 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0