6, 7- Dichloro- 1, 4- dihydro- 4- oxo- 3- quinolinecarboxylic Acid Ethyl Ester - CAS 122224-58-2

Catalog:	BB062902
Product Name:	6, 7- Dichloro- 1, 4- dihydro- 4- oxo- 3- quinolinecarboxylic Acid Ethyl Ester
CAS:	122224-58-2
Synonyms:	Ethyl 6,7-Dichloro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Technical Data

IUPAC Name:	ethyl 6,7-dichloro-4-oxo-1H-quinoline-3-carboxylate
Description:	6, 7- Dichloro- 1, 4- dihydro- 4- oxo- 3- quinolinecarboxylic Acid Ethyl Ester is an intermediate in synthesizing 6-Chloro-6-defluoro Ciprofloxacin (C368035). It is an impurity of Ciprofloxacin (C482500), which is a fluorinated quinolone antibacterial.
Molecular Weight:	286.11
Molecular Formula:	C12H9Cl2NO3
Canonical SMILES:	CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)Cl)Cl
InChI:	InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChI Key:	PMGNGTDFPXCYNP-UHFFFAOYSA-N
Solubility:	Hot Diphenyl Ether
Appearance:	Off-white Solid
References:	Hoffken, G., et al. Antimicrob. Ag. Chemother., 27, 375 (1985), Scully, B.E., et al. Lancet, 1, 819 (1986).

Complexity:	397
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	284.9959485
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	284.9959485
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2