ethyl 5,7-difluoro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 124230
• Molecular Formular: C12H9F2NO3
• Molecular Mass: 253.2015664
• Monoisotopic Mass: 253.05504959
• SMILES: c12c(c(C(=O)OCC)cnc1cc(cc2F)F)O
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(F)cc(c2)F
• InChI: InChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-9-4-6(13)3-8(14)10(9)11(7)16/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: FKEQWKWWJBDSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-difluoro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,7-difluoro-4-hydroxyquinoline-3-carboxylate
• Synonyms: ethyl 5,7-difluoro-4-hydroxyquinoline-3-carboxylate

Database IDs

• PubChem SID: 162218583
• PubChem CID: 3724405

CALCULATED PROPERTIES

• Acid pKa: 9.68546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1229858
• LogD (pH = 7.4): 3.1208346
• Log P: 3.123024
• Molar Refractivity: 59.1669 cm^3
• Polarizability: 23.243433 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true