6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 235379
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(=O)[nH]c(c(c1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c2ccccc2)c([nH]c1=O)C
• InChI: InChI=1S/C13H11NO3/c1-8-10(9-5-3-2-4-6-9)7-11(13(16)17)12(15)14-8/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: WJXDFYJPIUSOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carboxylic acid
• Synonyms: 6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18053765
• PubChem SID: 164291289
• PubChem CID: 22405597

CALCULATED PROPERTIES

• Acid pKa: 4.0802703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11050887
• LogD (pH = 7.4): -1.7892032
• Log P: 1.3220763
• Molar Refractivity: 64.3157 cm^3
• Polarizability: 23.803871 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%