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

• ChemBase ID: 237534
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: n1(cc(ccc1=O)C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/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: PJFMCUUQPDTFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16519149
• PubChem SID: 164293444
• PubChem CID: 61726027

CALCULATED PROPERTIES

• Acid pKa: 3.0815382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45013744
• LogD (pH = 7.4): -1.526481
• Log P: 1.937595
• Molar Refractivity: 63.5236 cm^3
• Polarizability: 23.80147 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%