2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 258141
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(n(c(=O)cc1C)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc(=O)n(c1C)c1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-9-8-12(16)15(10(2)13(9)14(17)18)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,17,18)
• InChIKey: RFKDVOHGQMOTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2,4-dimethyl-6-oxo-1-phenylpyridine-3-carboxylic acid
• Synonyms: 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11857776
• PubChem SID: 164314051
• PubChem CID: 39870389

CALCULATED PROPERTIES

• Acid pKa: 3.526588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18712993
• LogD (pH = 7.4): -1.588294
• Log P: 1.7789843
• Molar Refractivity: 68.8199 cm^3
• Polarizability: 25.558805 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.747

Product Information

• Purity: 95%