ethyl 5-cyano-6-ethoxy-2-methylpyridine-3-carboxylate

• ChemBase ID: 309860
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(cc(c(nc1C)OCC)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C)OCC
• InChI: InChI=1S/C12H14N2O3/c1-4-16-11-9(7-13)6-10(8(3)14-11)12(15)17-5-2/h6H,4-5H2,1-3H3
• InChIKey: FRHQVOSRFVIPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-ethoxy-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-ethoxy-2-methylpyridine-3-carboxylate
• Synonyms: ethyl 5-cyano-6-ethoxy-2-methylnicotinate

Database IDs

• CAS Number: 64119-44-4
• MDL Number: MFCD05665984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8969189
• LogD (pH = 7.4): 1.8969189
• Log P: 1.8969189
• Molar Refractivity: 62.5134 cm^3
• Polarizability: 23.692247 Å^3
• Polar Surface Area: 72.21 Å^2