1-[1-(4-chlorophenyl)ethyl]piperazine

• ChemBase ID: 16670
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1(C(N2CCNCC2)C)ccc(cc1)Cl
• Canonical SMILES: CC(c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C12H17ClN2/c1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11/h2-5,10,14H,6-9H2,1H3
• InChIKey: TXDDMVIATVZSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-chlorophenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(4-chlorophenyl)ethyl]piperazine
• Synonyms: 1-[1-(4-chlorophenyl)ethyl]piperazine; 1-[1-(4-Chloro-phenyl)-ethyl]-piperazine

Database IDs

• CAS Number: 512776-10-2
• MDL Number: MFCD05186217
• PubChem SID: 160979977
• PubChem CID: 3149818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7403925
• LogD (pH = 7.4): 0.5810503
• Log P: 2.399334
• Molar Refractivity: 64.5797 cm^3
• Polarizability: 25.562662 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%