ethyl 3-cyano-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylate

• ChemBase ID: 248856
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(c(cc([nH]c1=O)CC)C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)c1cc(CC)[nH]c(=O)c1C#N
• InChI: InChI=1S/C11H12N2O3/c1-3-7-5-8(11(15)16-4-2)9(6-12)10(14)13-7/h5H,3-4H2,1-2H3,(H,13,14)
• InChIKey: NLZXUSXZGVQQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-6-ethyl-2-oxo-1H-pyridine-4-carboxylate
• Synonyms: ethyl 3-cyano-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylate

Database IDs

• MDL Number: MFCD11226363
• PubChem SID: 164304766
• PubChem CID: 343400

CALCULATED PROPERTIES

• Acid pKa: 7.264495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71784985
• LogD (pH = 7.4): 0.4132404
• Log P: 0.7244049
• Molar Refractivity: 58.9589 cm^3
• Polarizability: 21.65184 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.967

Product Information

• Purity: 95%