ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 164239
• Molecular Formular: C17H10ClF3N2O3
• Molecular Mass: 382.7211096
• Monoisotopic Mass: 382.03320453
• SMILES: c1(c(cc2c(n1)n(cc(c2=O)C(=O)OCC)c1ccc(cc1F)F)F)Cl
• Canonical SMILES: CCOC(=O)c1cn(c2ccc(cc2F)F)c2c(c1=O)cc(c(n2)Cl)F
• InChI: InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3
• InChIKey: JLSXYCZRMYCIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• Synonyms: 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Ethyl Ester; Ethyl 1-(2,4-Difluorophenyl)-7-chloro-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate; 7-Chloro-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 100491-29-0
• PubChem SID: 162258374
• PubChem CID: 1268243

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.443145
• LogD (pH = 7.4): 4.443145
• Log P: 4.443145
• Molar Refractivity: 88.4717 cm^3
• Polarizability: 32.371376 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C366350

An intermediate of Trovafloxacin (T893000) and analogs.

REFERENCES

• Chu, D., et al.: J. Med. Chem., 29, 2363 (1986)
• Ding, Y., et al.: Drug Dev. Res., 59, 227 (1986)