7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 164240
• Molecular Formular: C16H8ClF2NO3
• Molecular Mass: 335.6894264
• Monoisotopic Mass: 335.01607724
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)c1ccc(cc1)F)F)Cl
• Canonical SMILES: Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F
• InChI: InChI=1S/C16H8ClF2NO3/c17-12-6-14-10(5-13(12)19)15(21)11(16(22)23)7-20(14)9-3-1-8(18)2-4-9/h1-7H,(H,22,23)
• InChIKey: FBAMWRYINJFGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
• Synonyms: 7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; 7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 98105-79-4
• PubChem SID: 162258375
• PubChem CID: 57338

CALCULATED PROPERTIES

• Acid pKa: 5.6634693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7405915
• LogD (pH = 7.4): 2.2299607
• Log P: 3.9674454
• Molar Refractivity: 79.5197 cm^3
• Polarizability: 29.45095 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C366355

7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid is a 1-arylated derivative of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid with antibacterial activity.

REFERENCES

• Radl, S. et al.: Coll. Czech. Chem. Comm., 54, 2181 (1989):