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

• ChemBase ID: 118777
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-8-3-2-4-9(7-8)11-6-5-10(13(16)17)12(15)14-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: BFUVPLKCVZCRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11101106
• PubChem SID: 162102803
• PubChem CID: 29996948

CALCULATED PROPERTIES

• Acid pKa: 4.109475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.010726082
• LogD (pH = 7.4): -1.6776618
• Log P: 1.4154309
• Molar Refractivity: 64.8439 cm^3
• Polarizability: 23.727793 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.336
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%; 95+%