3-[(4-chlorophenyl)methyl]piperidine hydrochloride

• ChemBase ID: 76407
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: N1CC(Cc2ccc(cc2)Cl)CCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)CC1CCCNC1.Cl
• InChI: InChI=1S/C12H16ClN.ClH/c13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;/h3-6,11,14H,1-2,7-9H2;1H
• InChIKey: HIUXLJMLSDJUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]piperidine hydrochloride
• Synonyms: 3-[(4-chlorophenyl)methyl]piperidine hydrochloride; 3-(4-chlorobenzyl)piperidine hydrochloride

Database IDs

• CAS Number: 1171692-94-6
• MDL Number: MFCD04113622
• PubChem SID: 162041312
• PubChem CID: 17039567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.022703543
• LogD (pH = 7.4): 0.5288743
• Log P: 3.2048779
• Molar Refractivity: 60.8078 cm^3
• Polarizability: 23.960758 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.585

Product Information

• Purity: 95%; 98%