ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 165277
• Molecular Formular: C15H12F3NO3
• Molecular Mass: 311.2558896
• Monoisotopic Mass: 311.07692791
• SMILES: c1(c(cc2c(c1F)n(cc(c2=O)C(=O)OCC)C1CC1)F)F
• Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C15H12F3NO3/c1-2-22-15(21)9-6-19(7-3-4-7)13-8(14(9)20)5-10(16)11(17)12(13)18/h5-7H,2-4H2,1H3
• InChIKey: FGICMAMEHORFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Cyclopropyl-1,4-dihydro-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic Acid Ethyl Ester; 1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid Ethyl Ester; 1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 94242-51-0
• PubChem SID: 162259410
• PubChem CID: 535415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0028112
• LogD (pH = 7.4): 3.0028112
• Log P: 3.0028112
• Molar Refractivity: 72.7059 cm^3
• Polarizability: 26.46268 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C988795

Intermediate in the preparation of Moxifloxacin derivatives.

REFERENCES

• Zhang, Z., et al.: Bioorg. Med. Chem. Lett., 14, 393 (2004)
• Zhang, Z., et al.: Bioorg. Med. Chem., 15, 7274 (2004)