4-(piperidin-4-ylmethyl)benzonitrile hydrochloride

• ChemBase ID: 66995
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: N1CCC(CC1)Cc1ccc(cc1)C#N.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CC1CCNCC1.Cl
• InChI: InChI=1S/C13H16N2.ClH/c14-10-13-3-1-11(2-4-13)9-12-5-7-15-8-6-12;/h1-4,12,15H,5-9H2;1H
• InChIKey: FRVVADSLOPUQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-ylmethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(piperidin-4-ylmethyl)benzonitrile hydrochloride
• Synonyms: 4-(Piperidin-4-ylmethyl)benzonitrile hydrochloride; 4-(4-Cyanobenzyl)piperidine hydrochloride

Database IDs

• CAS Number: 333987-04-5
• MDL Number: MFCD08461194
• PubChem SID: 162032731
• PubChem CID: 11644366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8525907
• LogD (pH = 7.4): -0.39568081
• Log P: 2.3789756
• Molar Refractivity: 61.8016 cm^3
• Polarizability: 23.95427 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%