1-[2-(4-chlorophenoxy)ethyl]piperazine hydrochloride

• ChemBase ID: 50904
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: N1(CCOc2ccc(Cl)cc2)CCNCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)OCCN1CCNCC1.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;/h1-4,14H,5-10H2;1H
• InChIKey: GWKJZLIIGZZCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenoxy)ethyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[2-(4-chlorophenoxy)ethyl]piperazine hydrochloride
• Synonyms: 1-[2-(4-Chloro-phenoxy)-ethyl]-piperazine hydrochloride

Database IDs

• MDL Number: MFCD03906530
• PubChem SID: 162055667
• PubChem CID: 2943593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2595172
• LogD (pH = 7.4): 0.067850016
• Log P: 1.9023354
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 26.232845 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false