6-Bromoisoquinolin-1(2H)-one - CAS 82827-09-6

Name: 6-Bromoisoquinolin-1(2H)-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB036921
Product Name:	6-Bromoisoquinolin-1(2H)-one
CAS:	82827-09-6
Synonyms:	6-bromo-2H-isoquinolin-1-one; 6-bromo-2H-isoquinolin-1-one

Technical Data

IUPAC Name:	6-bromo-2H-isoquinolin-1-one
Description:	6-Bromo-2H-isoquinolin-1-one was used as a reagent in the fragment-based discovery of ROCK-I inhibitors derived from 6-substituted isoquinolin-1-amine and also used in the discovery of novel isoquinolone PDK1 inhibitors which offer a potentially new therapeutic modality for cancer treatment.
Molecular Weight:	224.05
Molecular Formula:	C9H6BrNO
Canonical SMILES:	C1=CC2=C(C=CNC2=O)C=C1Br
InChI:	InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
InChI Key:	ZDYXSEQHOVSTPA-UHFFFAOYSA-N
Boiling Point:	442.634 °C at 760 mmHg
Density:	1.62 g/cm³
MDL:	MFCD07374394
LogP:	2.29060

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

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Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.96328
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.96328
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2