4-(2-chlorophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 15312
• Molecular Formular: C12H17Cl2NO
• Molecular Mass: 262.17548
• Monoisotopic Mass: 261.06871953
• SMILES: N1CCC(COc2ccccc2Cl)CC1.Cl
• Canonical SMILES: Clc1ccccc1OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H16ClNO.ClH/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10;/h1-4,10,14H,5-9H2;1H
• InChIKey: BCIBZDPCIXKHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-chlorophenoxymethyl)piperidine hydrochloride
• Synonyms: 4-[(2-Chlorophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD08445714
• PubChem SID: 160978619
• PubChem CID: 17178042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7074427
• LogD (pH = 7.4): -0.24667192
• Log P: 2.5239782
• Molar Refractivity: 62.3004 cm^3
• Polarizability: 24.732185 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false