6-bromo-1,2,3,4-tetrahydro-2-quinolinone - CAS 3279-90-1

Catalog:	BB021417
Product Name:	6-bromo-1,2,3,4-tetrahydro-2-quinolinone
CAS:	3279-90-1
Synonyms:	6-bromo-3,4-dihydro-1H-quinolin-2-one; 6-bromo-3,4-dihydro-1H-quinolin-2-one

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Computed Properties

IUPAC Name:	6-bromo-3,4-dihydro-1H-quinolin-2-one
Description:	6-bromo-1,2,3,4-tetrahydro-2-quinolinone (CAS# 3279-90-1) is a useful research chemical.
Molecular Weight:	226.07
Molecular Formula:	C9H8BrNO
Canonical SMILES:	C1CC(=O)NC2=C1C=C(C=C2)Br
InChI:	InChI=1S/C9H8BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
InChI Key:	MQWZSSIUHXNNTM-UHFFFAOYSA-N
Boiling Point:	376.3 °C at 760 mmHg
Purity:	95 %
Density:	1.559 g/cm³
MDL:	MFCD03839832
LogP:	2.47180

Publication Number	Title	Priority Date
CN-113264920-A	CDK6 inhibitor of pyrimidine benzo six-membered ring parent nucleus and preparation method and application thereof	20210510
WO-2021151062-A1	Heterocyclic compounds and uses thereof	20200124
CN-112300211-A	Compound as thyroid hormone beta receptor agonist and application thereof	20190726
US-2020206216-A1	Inhibitors of fibroblast activation protein	20181221
WO-2020132661-A2	Inhibitors of fibroblast activation protein	20181221

PMID	Publication Date	Title	Journal
17922005	20071101	ATP-competitive inhibitors of the mitotic kinesin KSP that function via an allosteric mechanism	Nature chemical biology

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GHS Hazard Statement:	H302 (60%): 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:	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:	1.8