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

• ChemBase ID: 41599
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c[nH]c(=O)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)
• InChIKey: JTVVPKLHKMKWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 6-oxo-1,6-dihydro-3-pyridinecarboxylate; methyl 6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 66171-50-4
• MDL Number: MFCD04113616
• PubChem SID: 162046362
• PubChem CID: 416343

CALCULATED PROPERTIES

• Acid pKa: 10.744243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16885903
• LogD (pH = 7.4): -0.16903096
• Log P: -0.16885684
• Molar Refractivity: 38.8136 cm^3
• Polarizability: 14.453401 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 170 °C; 166-170°C; 177 - 179°C
• Hydrophobicity(logP): -0.246

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%