4-Chloroisoquinolin-1(2H)-one - CAS 56241-09-9

Catalog:	BB029303
Product Name:	4-Chloroisoquinolin-1(2H)-one
CAS:	56241-09-9
Synonyms:	4-chloro-2H-isoquinolin-1-one; 4-chloro-2H-isoquinolin-1-one

Technical Data

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Computed Properties

IUPAC Name:	4-chloro-2H-isoquinolin-1-one
Description:	4-Chloroisoquinolin-1(2H)-one (CAS# 56241-09-9) is a useful research chemical.
Molecular Weight:	179.60
Molecular Formula:	C9H6ClNO
Canonical SMILES:	C1=CC=C2C(=C1)C(=CNC2=O)Cl
InChI:	InChI=1S/C9H6ClNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChI Key:	MVWIXKFNHOXLBU-UHFFFAOYSA-N
Boiling Point:	394.2 °C at 760 mmHg
Density:	1.38 g/cm³
LogP:	2.18150

Publication Number	Title	Priority Date
CN-113227054-A	ROCK kinase inhibitors	20181106
CN-111116555-A	Rho kinase inhibitor and preparation method and application thereof	20181030
WO-2020087901-A1	Rho kinase inhibitor, method for preparing same and uses thereof	20181030
EP-3878846-A1	Rho kinase inhibitor, method for preparing same and uses thereof	20181030
KR-20210084592-A	Rho kinase inhibitors, methods for their preparation and uses thereof	20181030

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[13676-02-3]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0137915
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.0137915
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7