methyl 2-oxo-1,2-dihydropyridine-4-carboxylate

• ChemBase ID: 68170
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(=O)cc(cc[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc[nH]c(=O)c1
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-8-6(9)4-5/h2-4H,1H3,(H,8,9)
• InChIKey: DATHOCDTDDUESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1,2-dihydropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1H-pyridine-4-carboxylate
• Synonyms: Methyl 1,2-dihydro-2-oxopyridine-4-carboxylate; Methyl 2-hydroxypyridine-4-carboxylate; Methyl 1,2-dihydro-2-oxopyridine-4-carboxylate 98%

Database IDs

• CAS Number: 89937-77-9
• MDL Number: MFCD09258780
• PubChem SID: 162033902
• PubChem CID: 280755

CALCULATED PROPERTIES

• Acid pKa: 11.005629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16885804
• LogD (pH = 7.4): -0.16895223
• 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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%