1-(2-methoxy-5-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 242985
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1(cc(ccc1=O)C(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cc(ccc1=O)C(=O)O)C
• InChI: InChI=1S/C14H13NO4/c1-9-3-5-12(19-2)11(7-9)15-8-10(14(17)18)4-6-13(15)16/h3-8H,1-2H3,(H,17,18)
• InChIKey: SGJUKTPGZFBEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2-methoxy-5-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16519207
• PubChem SID: 164298895
• PubChem CID: 61728381

CALCULATED PROPERTIES

• Acid pKa: 3.299107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49440798
• LogD (pH = 7.4): -1.7369907
• Log P: 1.6893004
• Molar Refractivity: 70.2232 cm^3
• Polarizability: 26.18506 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%