1,2,3,4-Tetrahydro-2-oxo-3-quinolineacetic Acid Methyl Ester - CAS 61164-72-5

Catalog:	BB057552
Product Name:	1,2,3,4-Tetrahydro-2-oxo-3-quinolineacetic Acid Methyl Ester
CAS:	61164-72-5
Synonyms:	Methyl 2-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)acetate

Technical Data

IUPAC Name:	methyl 2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetate
Description:	1,2,3,4-Tetrahydro-2-oxo-3-quinolineacetic Acid Methyl Ester is used in the synthesis of 1H-2,3,3a,4-tetrahydro-2-oxopyrrolo[2,3-b]quinolines which possess hypotensive properties with up to 34% decrease in aortic blood pressure after 30 minutes when administered to rats. It is also used as a reagent in the preparation of bicyclic compounds and compositions as PDF inhibitors.
Molecular Weight:	219.24
Molecular Formula:	C12H13NO3
Canonical SMILES:	COC(=O)CC1CC2=CC=CC=C2NC1=O
InChI:	InChI=1S/C12H13NO3/c1-16-11(14)7-9-6-8-4-2-3-5-10(8)13-12(9)15/h2-5,9H,6-7H2,1H3,(H,13,15)
InChI Key:	TVPQVNZTFJUWLE-UHFFFAOYSA-N
References:	Partyka, R., et al. Hypotensive optionally substituted 1H-2,3,3a,4-tetrahydro-2-oxopyrrolo[2,3-b]quinolines or pharmaceutically acceptable salts, US Patent 3974165, Aug 10, 1976; Molteni, V., et al. Preparation of bicyclic compounds and compositions as PDF inhibitors, WO Patent 2005011611, Feb 10, 2005.

Complexity:	290
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.08954328
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	219.08954328
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.4Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9