2-phenyl-2-(piperidin-2-yl)acetonitrile hydrochloride

• ChemBase ID: 279429
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: C(C#N)(C1NCCCC1)c1ccccc1.Cl
• Canonical SMILES: N#CC(c1ccccc1)C1CCCCN1.Cl
• InChI: InChI=1S/C13H16N2.ClH/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13;/h1-3,6-7,12-13,15H,4-5,8-9H2;1H
• InChIKey: HGHLVYZFSIBOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(piperidin-2-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-phenyl-2-(piperidin-2-yl)acetonitrile hydrochloride
• Synonyms: 2-phenyl-2-(piperidin-2-yl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD20441541
• PubChem SID: 164335339
• PubChem CID: 54595284

CALCULATED PROPERTIES

• Acid pKa: 14.025139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.019617278
• LogD (pH = 7.4): 1.675089
• Log P: 2.1669898
• Molar Refractivity: 60.9384 cm^3
• Polarizability: 23.879665 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%