ethyl 1-[cyano(phenyl)methyl]piperidine-4-carboxylate hydrochloride

• ChemBase ID: 54031
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1cccc(c1)C(N1CCC(CC1)C(=O)OCC)C#N.Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(c1ccccc1)C#N.Cl
• InChI: InChI=1S/C16H20N2O2.ClH/c1-2-20-16(19)14-8-10-18(11-9-14)15(12-17)13-6-4-3-5-7-13;/h3-7,14-15H,2,8-11H2,1H3;1H
• InChIKey: MQHDZTKHBBUINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[cyano(phenyl)methyl]piperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-[cyano(phenyl)methyl]piperidine-4-carboxylate hydrochloride
• Synonyms: 1-(Cyano-phenyl-methyl)-piperidine-4-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD11052433
• PubChem SID: 162058794
• PubChem CID: 56832326

CALCULATED PROPERTIES

• Acid pKa: 14.919751
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1794593
• LogD (pH = 7.4): 2.2375505
• Log P: 2.2383437
• Molar Refractivity: 77.3095 cm^3
• Polarizability: 30.141722 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%