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

• ChemBase ID: 121729
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(CCOc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OCCN1CCNCC1
• InChI: InChI=1S/C12H17ClN2O/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2
• InChIKey: DTOPBQLBZBMIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03231495
• PubChem SID: 162216082
• PubChem CID: 894310

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

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%