3,5-diethyl 4-oxo-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 43139
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(c(=O)c(C(=O)OCC)c[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]cc(c1=O)C(=O)OCC
• InChI: InChI=1S/C11H13NO5/c1-3-16-10(14)7-5-12-6-8(9(7)13)11(15)17-4-2/h5-6H,3-4H2,1-2H3,(H,12,13)
• InChIKey: GGMYLXLRJKRWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-oxo-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-oxo-1H-pyridine-3,5-dicarboxylate
• Synonyms: Diethyl 4-oxo-1,4-dihydro-3,5-pyridinedicarboxylate

Database IDs

• CAS Number: 74632-03-4
• MDL Number: MFCD12025854
• PubChem SID: 162047902
• PubChem CID: 11075521

CALCULATED PROPERTIES

• Acid pKa: 4.741575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19703148
• LogD (pH = 7.4): -0.38270402
• Log P: 0.92030853
• Molar Refractivity: 58.8004 cm^3
• Polarizability: 22.634819 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%