6-(2-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 115008
• Molecular Formular: C12H8FNO3
• Molecular Mass: 233.1952232
• Monoisotopic Mass: 233.04882134
• SMILES: c1(c(=O)[nH]c(cc1)c1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C12H8FNO3/c13-9-4-2-1-3-7(9)10-6-5-8(12(16)17)11(15)14-10/h1-6H,(H,14,15)(H,16,17)
• InChIKey: GOPXHISNHAVBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-(2-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16437667
• PubChem SID: 162099847
• PubChem CID: 45496335

CALCULATED PROPERTIES

• Acid pKa: 3.7048671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7493952
• LogD (pH = 7.4): -2.2589667
• Log P: 1.0447115
• Molar Refractivity: 60.0191 cm^3
• Polarizability: 21.70581 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.152

Product Information

• Purity: 95+%