5-Bromo-3,4-dihydroisoquinolin-1(2H)-one - CAS 1109230-25-2

Catalog:	BB002690
Product Name:	5-Bromo-3,4-dihydroisoquinolin-1(2H)-one
CAS:	1109230-25-2
Synonyms:	5-bromo-3,4-dihydro-2H-isoquinolin-1-one; 5-bromo-3,4-dihydro-2H-isoquinolin-1-one

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-3,4-dihydro-2H-isoquinolin-1-one
Description:	5-Bromo-3,4-dihydroisoquinolin-1(2H)-one (CAS# 1109230-25-2) is a useful research chemical.
Molecular Weight:	226.07
Molecular Formula:	C9H8BrNO
Canonical SMILES:	C1CNC(=O)C2=C1C(=CC=C2)Br
InChI:	InChI=1S/C9H8BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5H2,(H,11,12)
InChI Key:	LYXUIQHDUVHEMZ-UHFFFAOYSA-N
LogP:	1.74540

Publication Number	Title	Priority Date
WO-2021211839-A1	Modulators of mas-related g-protein receptor x4 and related products and methods	20200417
WO-2020198537-A1	Modulators of mas-related g-protein receptor x4 and related products and methods	20190328
US-2021032213-A1	Modulators of mas-related g-protein receptor x4 and related products and methods	20190328
US-2020206216-A1	Inhibitors of fibroblast activation protein	20181221
WO-2020106625-A1	Compounds and uses thereof	20181119

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Related Functional Groups

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.97893
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.97893
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9