7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 260809
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-5-1-2-6-7(10(14)15)4-9(13)12-8(6)3-5/h1-4H,(H,12,13)(H,14,15)
• InChIKey: JNJDJHAPAYHLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-oxo-1H-quinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-oxo-1,2-dihydro-4-quinolinecarboxylic acid; 7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Database IDs

• CAS Number: 1227465-79-3
• MDL Number: MFCD15527354
• PubChem SID: 164316719
• PubChem CID: 47000627

CALCULATED PROPERTIES

• Acid pKa: 2.7301686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4700086
• LogD (pH = 7.4): -2.268197
• Log P: 1.2309315
• Molar Refractivity: 51.4948 cm^3
• Polarizability: 18.302538 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 323 - 325°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%