1-benzyl-4-(chloromethyl)piperidine hydrochloride

• ChemBase ID: 55294
• Molecular Formular: C13H19Cl2N
• Molecular Mass: 260.20266
• Monoisotopic Mass: 259.08945497
• SMILES: C1CN(CCC1CCl)Cc1ccccc1.Cl
• Canonical SMILES: ClCC1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H18ClN.ClH/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;/h1-5,12H,6-11H2;1H
• InChIKey: PUDJPTGBAQJTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(chloromethyl)piperidine hydrochloride
• IUPAC Traditional name: 1-benzyl-4-(chloromethyl)piperidine hydrochloride
• Synonyms: 1-Benzyl-4-(chloromethyl)piperidine hydrochloride

Database IDs

• CAS Number: 136704-10-4
• MDL Number: MFCD08234789
• PubChem SID: 162060057
• PubChem CID: 12428147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.014180982
• LogD (pH = 7.4): 1.6743636
• Log P: 3.0478947
• Molar Refractivity: 66.194 cm^3
• Polarizability: 25.837227 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%