1-benzyl-3-(chloromethyl)piperidine hydrochloride

• ChemBase ID: 55313
• Molecular Formular: C13H19Cl2N
• Molecular Mass: 260.20266
• Monoisotopic Mass: 259.08945497
• SMILES: N1(CC(CCl)CCC1)Cc1ccccc1.Cl
• Canonical SMILES: ClCC1CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H18ClN.ClH/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2;1H
• InChIKey: GTJKOLOEDSFOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(chloromethyl)piperidine hydrochloride
• IUPAC Traditional name: 1-benzyl-3-(chloromethyl)piperidine hydrochloride
• Synonyms: 1-Benzyl-3-(chloromethyl)piperidine hydrochloride

Database IDs

• CAS Number: 104778-58-7
• MDL Number: MFCD13857367
• PubChem SID: 162060076
• PubChem CID: 53433579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.09261779
• LogD (pH = 7.4): 1.5175349
• Log P: 3.0894516
• Molar Refractivity: 66.0952 cm^3
• Polarizability: 25.837242 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