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

• ChemBase ID: 41590
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(=O)[nH]ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc[nH]c1=O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-3-2-4-8-6(5)9/h2-4H,1H3,(H,8,9)
• InChIKey: SILBTMNCGYLTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 2-oxo-1,2-dihydro-3-pyridinecarboxylate; Methyl 1,2-dihydro-2-oxopyridine-3-carboxylate

Database IDs

• CAS Number: 10128-91-3
• MDL Number: MFCD00661282
• PubChem SID: 162046353
• PubChem CID: 579028

CALCULATED PROPERTIES

• Acid pKa: 10.755738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.016669756
• LogD (pH = 7.4): -0.016837193
• Log P: -0.016667621
• Molar Refractivity: 38.8887 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: 115-118°C; 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%