ethyl 6-[cyano(phenyl)methyl]pyridine-2-carboxylate

• ChemBase ID: 71052
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: n1c(C(C#N)c2ccccc2)cccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(n1)C(c1ccccc1)C#N
• InChI: InChI=1S/C16H14N2O2/c1-2-20-16(19)15-10-6-9-14(18-15)13(11-17)12-7-4-3-5-8-12/h3-10,13H,2H2,1H3
• InChIKey: KNFWODCGAQJLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-[cyano(phenyl)methyl]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-[cyano(phenyl)methyl]pyridine-2-carboxylate
• Synonyms: Ethyl 6-[cyano(phenyl)methyl]-pyridine-2-carboxylate; ethyl 6-[cyano(phenyl)methyl]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD22373663
• PubChem SID: 162036758
• PubChem CID: 66545153

CALCULATED PROPERTIES

• Acid pKa: 11.075745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0600374
• LogD (pH = 7.4): 3.0599546
• Log P: 3.0600464
• Molar Refractivity: 74.8874 cm^3
• Polarizability: 28.808546 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%