2,3,5-trifluoro-4-(4-methyl-1-piperazinyl)-β-oxo-benzenepropanoic Acid - CAS 108860-30-6

Catalog:	BB057211
Product Name:	2,3,5-trifluoro-4-(4-methyl-1-piperazinyl)-β-oxo-benzenepropanoic Acid
CAS:	108860-30-6
Synonyms:	Ethyl [2,3,5-Trifluoro-4-(4-methyl-1-piperazinyl)benzoyl]acetate

Technical Data

IUPAC Name:	ethyl 3-oxo-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]propanoate
Description:	2,3,5-trifluoro-4-(4-methyl-1-piperazinyl)-β-oxo-benzenepropanoic Acid is used in the synthesis of pyridonecarboxylic acids used as antibacterial agents. Also used in the synthesis of Levofloxacin (L360000), an antibiotic used against gram-negative organisms.
Molecular Weight:	344.33
Molecular Formula:	C16H19F3N2O3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)F)N2CCN(CC2)C)F
InChI:	InChI=1S/C16H19F3N2O3/c1-3-24-13(23)9-12(22)10-8-11(17)16(15(19)14(10)18)21-6-4-20(2)5-7-21/h8H,3-7,9H2,1-2H3
InChI Key:	YQNUHBQEEJUBRB-UHFFFAOYSA-N
References:	Egawa, H. et al. Chem. Pharm. Bull., 34, 4098 (1986); Kato, M., et al. Arzneim.-Forsch., 42, 365 (1992), North, D.S., et al. Pharmacotherapy, 18, 915 (1998), Hwang, D.G., et al. Br. J. Ophthalmol., 87, 1004 (2003),.

Complexity:	458
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	344.13477696
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	344.13477696
Rotatable Bond Count:	6
Topological Polar Surface Area:	49.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2