methyl 6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 61005
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)OC
• InChI: InChI=1S/C14H13NO4/c1-18-10-5-3-9(4-6-10)12-8-7-11(13(16)15-12)14(17)19-2/h3-8H,1-2H3,(H,15,16)
• InChIKey: AJRGVISYDBELAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD19103585
• PubChem SID: 162026746
• PubChem CID: 14449899

CALCULATED PROPERTIES

• Acid pKa: 10.273399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1235591
• LogD (pH = 7.4): 1.123051
• Log P: 1.1235657
• Molar Refractivity: 71.035 cm^3
• Polarizability: 26.585733 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false