1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 235825
• Molecular Formular: C12H8FNO3
• Molecular Mass: 233.1952232
• Monoisotopic Mass: 233.04882134
• SMILES: n1(cc(ccc1=O)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C12H8FNO3/c13-9-2-4-10(5-3-9)14-7-8(12(16)17)1-6-11(14)15/h1-7H,(H,16,17)
• InChIKey: WYHVPAFGLHOYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16519155
• PubChem SID: 164291735
• PubChem CID: 58443246

CALCULATED PROPERTIES

• Acid pKa: 3.079427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9134322
• LogD (pH = 7.4): -1.9881184
• Log P: 1.4762522
• Molar Refractivity: 58.9352 cm^3
• Polarizability: 21.62545 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%