3-Isoquinolinecarbonitrile - CAS 26947-41-1

Catalog:	BB019423
Product Name:	3-Isoquinolinecarbonitrile
CAS:	26947-41-1
Synonyms:	isoquinoline-3-carbonitrile

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Computed Properties

IUPAC Name:	isoquinoline-3-carbonitrile
Description:	3-Isoquinolinecarbonitrile (CAS# 26947-41-1) is a useful research chemical compound.
Molecular Weight:	154.17
Molecular Formula:	C10H6N2
Canonical SMILES:	C1=CC=C2C=NC(=CC2=C1)C#N
InChI:	InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
InChI Key:	GXXBVBVNGMCFIU-UHFFFAOYSA-N
Boiling Point:	348.9 °C at 760 mmHg
Melting Point:	126-128 °C
Purity:	97 %
Density:	1.21 g/cm³
Appearance:	White to yellow powder
MDL:	MFCD00075136
LogP:	2.10648

Publication Number	Title	Priority Date
WO-2021194914-A1	Substituted oxoisoindoline compounds for the treatment of cancer	20200323
CN-111217811-A	Fused tricyclic compound and application thereof in medicines	20181126
US-2019308978-A1	Imidazopiperazinone inhibitors of transcription activating proteins	20180406
WO-2019195846-A1	Imidazopiperazinone inhibitors of transcription activating proteins	20180406
US-10899769-B2	Imidazopiperazinone inhibitors of transcription activating proteins	20180406

PMID	Publication Date	Title	Journal
17125248	20061130	Design and synthesis of novel isoquinoline-3-nitriles as orally bioavailable Kv1.5 antagonists for the treatment of atrial fibrillation	Journal of medicinal chemistry

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Related Functional Groups

Quinoline/Isoquinoline

[1936054-65-7]
2,4-Dichloro-3,6-dimethylquinoline
[91092-92-1]
3-Carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione
[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline
[938001-63-9]
9-Chloro-1-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]quinoline
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester
[1031928-21-8]
2-Chloro-7,8-dimethyl-3-phenylquinoline

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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:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.053098200
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.053098200
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2