1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 115664
• Molecular Formular: C15H15NO5
• Molecular Mass: 289.2833
• Monoisotopic Mass: 289.09502259
• SMILES: c1(c(=O)n(Cc2cc(cc(c2)OC)OC)ccc1)C(=O)O
• Canonical SMILES: COc1cc(cc(c1)OC)Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C15H15NO5/c1-20-11-6-10(7-12(8-11)21-2)9-16-5-3-4-13(14(16)17)15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: ZRZRJVZGIYZBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,5-dimethoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3,5-Dimethoxybenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09033902
• PubChem SID: 162100359
• PubChem CID: 16801642

CALCULATED PROPERTIES

• Acid pKa: 3.3926532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8576861
• LogD (pH = 7.4): -2.1678493
• Log P: 1.2369117
• Molar Refractivity: 76.5553 cm^3
• Polarizability: 28.812248 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.923

Product Information

• Purity: 95+%