Isocarbostyril - CAS 491-30-5

Catalog:	BB026636
Product Name:	Isocarbostyril
CAS:	491-30-5
Synonyms:	2H-isoquinolin-1-one

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Computed Properties

IUPAC Name:	2H-isoquinolin-1-one
Description:	Isocarbostyril (CAS# 491-30-5) is a compound useful in organic synthesis.
Molecular Weight:	145.16
Molecular Formula:	C9H7NO
Canonical SMILES:	C1=CC=C2C(=C1)C=CNC2=O
InChI:	InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChI Key:	VDBNYAPERZTOOF-UHFFFAOYSA-N
Boiling Point:	376.252 °C at 760 mmHg
Density:	1.189 g/cm³
LogP:	1.94040

Publication Number	Title	Priority Date
WO-2021127583-A1	Selective high affinity ligand diagnostics and therapeutics	20191220
WO-2021127190-A1	Irak degraders and uses thereof	20191217
WO-2021121210-A1	Fused-ring derivative, and preparation method therefor and medical use thereof	20191216
WO-2021125067-A1	Cosmetic process using microneedle sheet	20191216
WO-2021115413-A1	Neuromuscular-blocking drug and preparation method therefor	20191211

PMID	Publication Date	Title	Journal
27660692	20160908	Discovery of a Selective Phosphoinositide-3-Kinase (PI3K)-γ Inhibitor (IPI-549) as an Immuno-Oncology Clinical Candidate	ACS medicinal chemistry letters
22642804	20121101	Pharmacokinetics, oral bioavailability and metabolism of a novel isoquinolinone-based melatonin receptor agonist in rats	Xenobiotica; the fate of foreign compounds in biological systems
22941491	20120801	Vasodilation effect of 2-benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one	Archives of pharmacal research
22480450	20120704	Unusual structure-genotoxicity relationship in mouse lymphoma cells observed with a series of kinase inhibitors	Mutation research
22625424	20120615	A ligand-free Pd-catalyzed cascade reaction: an access to the highly diverse isoquinolin-1(2H)-one derivatives via isocyanide and Ugi-MCR synthesized amide precursors	Organic letters

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Related Functional Groups

Quinoline/Isoquinoline

[91092-92-1]
3-Carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione
[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline
[30740-95-5]
6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride
[13676-02-3]
2-Chloro-6-methoxyquinoline
[36034-54-5]
4-Methoxyisoquinoline
[1535306-28-5]
6-Fluoro-8-iodoquinolin-2(1H)-one

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.052763847
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	145.052763847
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3