1-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 115660
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(=O)n(Cc2c(C)cccc2)ccc1)C(=O)O
• Canonical SMILES: Cc1ccccc1Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-10-5-2-3-6-11(10)9-15-8-4-7-12(13(15)16)14(17)18/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: CBRYYSFIRYCNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2-Methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09033898
• PubChem SID: 162100788
• PubChem CID: 16896684

CALCULATED PROPERTIES

• Acid pKa: 4.229464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77483445
• LogD (pH = 7.4): -0.9475183
• Log P: 2.0656755
• Molar Refractivity: 68.6701 cm^3
• Polarizability: 25.494772 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.196

Product Information

• Purity: 95+%