2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 18169
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-11-9(12(15)16)6-7-10(13-11)8-4-2-1-3-5-8/h1-7H,(H,13,14)(H,15,16)
• InChIKey: MHFTTYLYTCCJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid
• Synonyms: 2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylic acid; 2-Oxo-6-phenyl-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• CAS Number: 56162-63-1
• MDL Number: MFCD03230025; MFCD01105052
• PubChem SID: 160981476
• PubChem CID: 2767304

CALCULATED PROPERTIES

• Acid pKa: 3.9978604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.609528
• LogD (pH = 7.4): -2.258421
• Log P: 0.90200955
• Molar Refractivity: 59.8027 cm^3
• Polarizability: 21.967035 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.001
• Hydrophobicity(logP): 1.668

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%