ethyl 3-cyano-6-phenylpyridine-2-carboxylate

• ChemBase ID: 50984
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c(C(=O)OCC)c(C#N)ccc1c1ccccc1
• Canonical SMILES: CCOC(=O)c1nc(ccc1C#N)c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c1-2-19-15(18)14-12(10-16)8-9-13(17-14)11-6-4-3-5-7-11/h3-9H,2H2,1H3
• InChIKey: KERSGKBZFUZOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-6-phenylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-6-phenylpyridine-2-carboxylate
• Synonyms: Ethyl 3-cyano-6-phenylpicolinate; 2-(Ethoxycarbonyl)-6-phenylnicotinonitrile; Ethyl 3-cyano-6-phenylpyridine-2-carboxylate 95+%; Ethyl 3-cyano-6-phenyl-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD14584809
• PubChem SID: 162055747
• PubChem CID: 49757511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1908805
• LogD (pH = 7.4): 3.1908805
• Log P: 3.1908805
• Molar Refractivity: 70.7888 cm^3
• Polarizability: 28.49375 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%