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

• ChemBase ID: 118776
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/c13-8-3-1-2-7(6-8)10-5-4-9(12(16)17)11(15)14-10/h1-6H,(H,14,15)(H,16,17)
• InChIKey: XAEDXOYCNKFXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11501612
• PubChem SID: 162102986
• PubChem CID: 10264093

CALCULATED PROPERTIES

• Acid pKa: 3.6763408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3156093
• LogD (pH = 7.4): -1.8089358
• Log P: 1.5060542
• Molar Refractivity: 64.6075 cm^3
• Polarizability: 23.879652 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63

Product Information

• Purity: 95+%