2-Chloroquinoline-3-carbonitrile - CAS 95104-21-5

Catalog:	BB041616
Product Name:	2-Chloroquinoline-3-carbonitrile
CAS:	95104-21-5
Synonyms:	2-chloroquinoline-3-carbonitrile

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Computed Properties

IUPAC Name:	2-chloroquinoline-3-carbonitrile
Description:	2-Chloroquinoline-3-carbonitrile (CAS# 95104-21-5) is a useful research chemical.
Molecular Weight:	188.61
Molecular Formula:	C10H5ClN2
Canonical SMILES:	C1=CC=C2C(=C1)C=C(C(=N2)Cl)C#N
InChI:	InChI=1S/C10H5ClN2/c11-10-8(6-12)5-7-3-1-2-4-9(7)13-10/h1-5H
InChI Key:	UGTRDMPALMEDBU-UHFFFAOYSA-N
Boiling Point:	360.4 °C at 760 mmHg
Melting Point:	164-168 °C
Purity:	95 %
Density:	1.36 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	2.75988

Publication Number	Title	Priority Date
WO-2020163193-A1	Bicyclic ether o-glycoprotein-2-acetamido-2-deoxy-3-d-glucopyranosidase inhibitors	20190204
TW-202045501-A	Bicyclic ether o-glycoprotein-2-acetamido-2-de oxy-3-d-glucopyranosidase inhibitors	20190204
CN-109180578-A	A kind of preparation method of bosutinib	20181019
CN-109415343-A	For treating substituted 2,4- diamino-quinoline of proliferative diseases	20160504
CN-105859684-B	Fused ring compound and preparation method, application and intermediate compound thereof	20160415

PMID	Publication Date	Title	Journal
22386978	20120401	C-C bond formation at C-2 of a quinoline ring: synthesis of 2-(1H-indol-3-yl)quinoline-3-carbonitrile derivatives as a new class of PDE4 inhibitors	Bioorganic & medicinal chemistry
11382146	20010401	Synthesis and antimicrobial activity of novel pyrazolo[3,4-b]quinoline derivatives	Archiv der Pharmazie

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Related Functional Groups

Quinoline/Isoquinoline

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[13676-02-3]
2-Chloro-6-methoxyquinoline
[1031928-21-8]
2-Chloro-7,8-dimethyl-3-phenylquinoline
[77156-78-6]
4-Hydroxy-6-methoxyquinoline-3-carboxylic acid ethyl ester
[4965-34-8]
7-Bromo-2-methylquinoline

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GHS Hazard Statement:	H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P310, P305+P351+P338, P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	232
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.0141259
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	188.0141259
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9