3-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46607
• Molecular Formular: C13H18BrCl2NO
• Molecular Mass: 355.09812
• Monoisotopic Mass: 352.99488156
• SMILES: c1(cc(ccc1OCCC1CNCCC1)Cl)Br.Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17BrClNO.ClH/c14-12-8-11(15)3-4-13(12)17-7-5-10-2-1-6-16-9-10;/h3-4,8,10,16H,1-2,5-7,9H2;1H
• InChIKey: LGBSSUSHECKVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(2-Bromo-4-chlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560495
• PubChem SID: 162051370
• PubChem CID: 56830290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5029773
• LogD (pH = 7.4): 0.87902737
• Log P: 3.7372994
• Molar Refractivity: 74.5242 cm^3
• Polarizability: 29.338974 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false