1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 294632
• Molecular Formular: C21H19ClF3N3O3
• Molecular Mass: 453.8420696
• Monoisotopic Mass: 453.10670382
• SMILES: O=C(c1cn(c2ccc(F)cc2F)c2c(cc(F)c(N3CC(C)NCC3)c2)c1=O)O.Cl
• Canonical SMILES: CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F.Cl
• InChI: InChI=1S/C21H18F3N3O3.ClH/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23;/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30);1H
• InChIKey: DDVJEYDLTXRYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: temafloxacin hydrochloride
• Synonyms: Temafloxacin hydrochloride

Database IDs

• CAS Number: 105784-61-0
• PubChem SID: 180680163
• PubChem CID: 60020

CALCULATED PROPERTIES

• Acid pKa: 5.6024737
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.82024103
• LogD (pH = 7.4): 1.0817627
• Log P: 1.0832037
• Molar Refractivity: 104.5341 cm^3
• Polarizability: 38.341084 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%