1-benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride

• ChemBase ID: 68069
• Molecular Formular: C19H21ClN2
• Molecular Mass: 312.83644
• Monoisotopic Mass: 312.13932636
• SMILES: N1(CCC(CC1)(c1ccccc1)C#N)Cc1ccccc1.Cl
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C19H20N2.ClH/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17;/h1-10H,11-15H2;1H
• InChIKey: SPXFNRMZPRHYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 1-benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride
• Synonyms: 1-Benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride; 1-Benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride; 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride; 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride; 1-Benzyl-4-cyano-4-phenylpiperidine monohydrochloride; 1-Benzyl-4-phenylpiperidine-4-carbonitrile monohydrochloride 99%; 1-苯甲基-4-氰-4-苯基哌啶盐酸盐

Database IDs

• CAS Number: 56243-25-5; 71258-18-9
• MDL Number: MFCD00035361
• PubChem SID: 162033801
• PubChem CID: 12652062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9977287
• LogD (pH = 7.4): 2.7681108
• Log P: 3.7355204
• Molar Refractivity: 86.5579 cm^3
• Polarizability: 33.512478 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-261°C; 261-264°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 99%