1-[1-(2-chlorophenyl)ethyl]piperazine

• ChemBase ID: 254884
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1(C(N2CCNCC2)C)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(N1CCNCC1)C
• InChI: InChI=1S/C12H17ClN2/c1-10(15-8-6-14-7-9-15)11-4-2-3-5-12(11)13/h2-5,10,14H,6-9H2,1H3
• InChIKey: JGFYDJGEOKSTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chlorophenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(2-chlorophenyl)ethyl]piperazine
• Synonyms: 1-[1-(2-chlorophenyl)ethyl]piperazine

Database IDs

• MDL Number: MFCD05186117
• PubChem SID: 164310794
• PubChem CID: 3640718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7417815
• LogD (pH = 7.4): 0.5801339
• Log P: 2.399334
• Molar Refractivity: 64.5797 cm^3
• Polarizability: 25.567713 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%