ethyl 5-carbamoyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 42440
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(c(c(c(=O)[nH]c1)C(=O)N)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(=O)c(c1C)C(=O)N
• InChI: InChI=1S/C10H12N2O4/c1-3-16-10(15)6-4-12-9(14)7(5(6)2)8(11)13/h4H,3H2,1-2H3,(H2,11,13)(H,12,14)
• InChIKey: PUJVCOBCWBMZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-carbamoyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-carbamoyl-4-methyl-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 5-(aminocarbonyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD00973779
• PubChem SID: 162047203
• PubChem CID: 2764416

CALCULATED PROPERTIES

• Acid pKa: 10.228122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78839517
• LogD (pH = 7.4): -0.78895825
• Log P: -0.7883871
• Molar Refractivity: 55.7407 cm^3
• Polarizability: 21.227139 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 303 °C; 300-303°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%