1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 244206
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1(cc(ccc1=O)C(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H13NO3/c1-9-3-5-12(7-10(9)2)15-8-11(14(17)18)4-6-13(15)16/h3-8H,1-2H3,(H,17,18)
• InChIKey: RZPGDKBBSQNSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16519169
• PubChem SID: 164300116
• PubChem CID: 61727595

CALCULATED PROPERTIES

• Acid pKa: 3.6034355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46834543
• LogD (pH = 7.4): -0.98144597
• Log P: 2.360393
• Molar Refractivity: 68.8012 cm^3
• Polarizability: 25.406845 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.914

Product Information

• Purity: 95%