ethyl 3-cyano-4-phenylpyridine-2-carboxylate

• ChemBase ID: 112996
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(c(C(=O)OCC)nccc1c1ccccc1)C#N
• Canonical SMILES: CCOC(=O)c1nccc(c1C#N)c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c1-2-19-15(18)14-13(10-16)12(8-9-17-14)11-6-4-3-5-7-11/h3-9H,2H2,1H3
• InChIKey: BIFWETVABGZJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-4-phenylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-4-phenylpyridine-2-carboxylate
• Synonyms: ethyl 3-cyano-4-phenylpyridine-2-carboxylate

Database IDs

• PubChem SID: 162106815
• PubChem CID: 71300225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8050299
• LogD (pH = 7.4): 2.80503
• Log P: 2.80503
• Molar Refractivity: 71.1608 cm^3
• Polarizability: 28.494186 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C

Product Information

• Purity: >97%