2-Benzothiazoleacetonitrile - CAS 56278-50-3

Name: 2-Benzothiazoleacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029315
Product Name:	2-Benzothiazoleacetonitrile
CAS:	56278-50-3
Synonyms:	2-(1,3-benzothiazol-2-yl)acetonitrile

Technical Data

IUPAC Name:	2-(1,3-benzothiazol-2-yl)acetonitrile
Description:	2-Benzothiazoleacetonitrile (CAS# 56278-50-3) is an intermediate used to prepare substituted benzothiazoleacetonitriles and benzothiazolyl aminopyridinecarbonitriles as anticancer agents. It is also used in the synthesis of pyrrolo[3,2-b]pyrazinedicarbonitriles as protein kinase inhibitors with antiproliferative activity in human cancer cell lines.
Molecular Weight:	174.22
Molecular Formula:	C9H6N2S
Canonical SMILES:	C1=CC=C2C(=C1)N=C(S2)CC#N
InChI:	InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChI Key:	ZMZSYUSDGRJZNT-UHFFFAOYSA-N
Boiling Point:	338 °C
Density:	1.315 g/cm³
MDL:	MFCD00051633
LogP:	2.36238

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

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PMID	Publication Date	Title	Journal
22567088	20120101	Activation of JNK triggers release of Brd4 from mitotic chromosomes and mediates protection from drug-induced mitotic stress	PloS one
21704435	20110901	Synthesis, characterization of some benzazoles bearing pyridine moiety: search for novel anticancer agents	European journal of medicinal chemistry
21518436	20110425	Overweight worsens apoptosis, neuroinflammation and blood-brain barrier damage after hypoxic ischemia in neonatal brain through JNK hyperactivation	Journal of neuroinflammation
20657733	20100721	FoxO and stress responses in the cnidarian Hydra vulgaris	PloS one
20047858	20100201	Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: experimental and semiempirical investigations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	208
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:	1
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3