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

• ChemBase ID: 235828
• Molecular Formular: C12H8FNO3
• Molecular Mass: 233.1952232
• Monoisotopic Mass: 233.04882134
• SMILES: n1(cc(ccc1=O)C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C12H8FNO3/c13-9-2-1-3-10(6-9)14-7-8(12(16)17)4-5-11(14)15/h1-7H,(H,16,17)
• InChIKey: HEUHAIIRERZBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16519150
• PubChem SID: 164291738
• PubChem CID: 61726028

CALCULATED PROPERTIES

• Acid pKa: 3.0861807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9071872
• LogD (pH = 7.4): -1.9871718
• Log P: 1.4762522
• Molar Refractivity: 58.9352 cm^3
• Polarizability: 21.625944 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%