benzyl 4-(cyanomethylidene)piperidine-1-carboxylate

• ChemBase ID: 65423
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(N1CC/C(=C\C#N)/CC1)OCc1ccccc1
• Canonical SMILES: N#C/C=C/1\CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14/h1-6H,7-8,10-12H2
• InChIKey: FTVWOQKTVKETOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(cyanomethylidene)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(cyanomethylidene)piperidine-1-carboxylate
• Synonyms: Benzyl 4-(cyanomethylidene)-piperidine-1-carboxylate; benzyl 4-(cyanomethylidene)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09953297
• PubChem SID: 162031162
• PubChem CID: 66545215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2013214
• LogD (pH = 7.4): 2.2013214
• Log P: 2.2013214
• Molar Refractivity: 73.2585 cm^3
• Polarizability: 27.670227 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 73 °C; 72-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%