4-(2,6-dimethyl-4-oxo-1,4-dihydropyridin-1-yl)benzoic acid

• ChemBase ID: 113306
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1(c(cc(=O)cc1C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=c1cc(C)n(c(c1)C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-9-7-13(16)8-10(2)15(9)12-5-3-11(4-6-12)14(17)18/h3-8H,1-2H3,(H,17,18)
• InChIKey: QFWPFBINOFPSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethyl-4-oxo-1,4-dihydropyridin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2,6-dimethyl-4-oxopyridin-1-yl)benzoic acid
• Synonyms: 4-(2,6-dimethyl-4-oxopyridin-1(4H)-yl)benzoic acid

Database IDs

• MDL Number: MFCD02731053
• PubChem SID: 162097874
• PubChem CID: 764960

CALCULATED PROPERTIES

• Acid pKa: 4.2561035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1569153
• LogD (pH = 7.4): -0.56063884
• Log P: 2.2116263
• Molar Refractivity: 72.304 cm^3
• Polarizability: 25.541239 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.491

Product Information

• Purity: 95+%