2-Methylbenzothiazole-5-carbonitrile - CAS 90418-93-2

Catalog:	BB039851
Product Name:	2-Methylbenzothiazole-5-carbonitrile
CAS:	90418-93-2
Synonyms:	2-methyl-1,3-benzothiazole-5-carbonitrile; 2-methyl-1,3-benzothiazole-5-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-methyl-1,3-benzothiazole-5-carbonitrile
Description:	2-Methylbenzothiazole-5-carbonitrile (CAS# 90418-93-2) is a useful research chemical compound.
Molecular Weight:	174.22
Molecular Formula:	C9H6N2S
Canonical SMILES:	CC1=NC2=C(S1)C=CC(=C2)C#N
InChI:	InChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3
InChI Key:	LMGBAGZYSFICDQ-UHFFFAOYSA-N
LogP:	2.47638

Publication Number	Title	Priority Date
US-10640476-B2	Bicyclic heteroaryl derivatives and preparation and uses thereof	20170330
US-2016031891-A1	Inhibitors of bruton's tyrosine kinase	20140801
US-2017015671-A1	Inhibitors of bruton's tyrosine kinase	20140801
WO-2016019233-A1	Inhibitors of bruton's tyrosine kinase	20140801
EP-2703399-A1	Oxazine derivative and bace 1 inhibitor containing same	20110426

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

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.02516937
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	174.02516937
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5