5-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 286508
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(=O)[nH]c(c(c1)c1ccc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(C(=O)O)c(=O)[nH]c1C
• InChI: InChI=1S/C13H11NO4/c1-7-10(8-2-4-9(15)5-3-8)6-11(13(17)18)12(16)14-7/h2-6,15H,1H3,(H,14,16)(H,17,18)
• InChIKey: WLCNIFNPFQXFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21602819
• PubChem SID: 180672039
• PubChem CID: 72109106

CALCULATED PROPERTIES

• Acid pKa: 3.7732112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.70962334
• LogD (pH = 7.4): -2.260913
• Log P: 1.0185109
• Molar Refractivity: 66.2966 cm^3
• Polarizability: 24.436794 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%