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

• ChemBase ID: 115661
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(=O)n(Cc2cc(ccc2)C)ccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13(15)16)14(17)18/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: UUOJFUONBLNEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 941869-28-9
• MDL Number: MFCD09033899
• PubChem SID: 162101405
• PubChem CID: 16896685

CALCULATED PROPERTIES

• Acid pKa: 4.226968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7724787
• LogD (pH = 7.4): -0.9492515
• Log P: 2.0656755
• Molar Refractivity: 68.6701 cm^3
• Polarizability: 25.494547 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Partition Coefficient: 2.235
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%; 95+%