methyl 2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 61004
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C13H11NO3/c1-17-13(16)10-7-8-11(14-12(10)15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
• InChIKey: MBLJEDHEHVKHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-oxo-6-phenyl-1H-pyridine-3-carboxylate
• Synonyms: Methyl 2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD15203985
• PubChem SID: 162026745
• PubChem CID: 14449897

CALCULATED PROPERTIES

• Acid pKa: 10.266183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2812303
• LogD (pH = 7.4): 1.2807137
• Log P: 1.2812369
• Molar Refractivity: 64.5718 cm^3
• Polarizability: 24.053572 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false