methyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate

• ChemBase ID: 291497
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: O=C(c1[nH]c2c(cc(F)cc2F)c(=O)c1)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c([nH]1)c(F)cc(c2)F
• InChI: InChI=1S/C11H7F2NO3/c1-17-11(16)8-4-9(15)6-2-5(12)3-7(13)10(6)14-8/h2-4H,1H3,(H,14,15)
• InChIKey: VNFFZRZFGCJZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6,8-difluoro-4-oxo-1H-quinoline-2-carboxylate
• Synonyms: Methyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate

Database IDs

• CAS Number: 1065074-53-4
• MDL Number: MFCD11053876
• PubChem SID: 180677028
• PubChem CID: 22017496

CALCULATED PROPERTIES

• Acid pKa: 5.8292155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0853128
• LogD (pH = 7.4): 1.1154219
• Log P: 2.2421877
• Molar Refractivity: 57.5259 cm^3
• Polarizability: 20.103565 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%