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

• ChemBase ID: 288925
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: COC(=O)c1cccc(=O)[nH]1
• Canonical SMILES: COC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-3-2-4-6(9)8-5/h2-4H,1H3,(H,8,9)
• InChIKey: GJLWQAUHCDNAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30062-34-1
• MDL Number: MFCD17015470
• PubChem SID: 180674456
• PubChem CID: 12342664

CALCULATED PROPERTIES

• Acid pKa: 9.516141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.023678718
• LogD (pH = 7.4): 0.02078347
• Log P: 0.02371579
• Molar Refractivity: 40.1197 cm^3
• Polarizability: 14.453401 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%