1-[1-(3,4-dichlorophenyl)ethyl]piperazine

• ChemBase ID: 16671
• Molecular Formular: C12H16Cl2N2
• Molecular Mass: 259.17484
• Monoisotopic Mass: 258.06905388
• SMILES: c1(C(N2CCNCC2)C)cc(c(cc1)Cl)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)Cl)N1CCNCC1
• InChI: InChI=1S/C12H16Cl2N2/c1-9(16-6-4-15-5-7-16)10-2-3-11(13)12(14)8-10/h2-3,8-9,15H,4-7H2,1H3
• InChIKey: SHVKMZCCXHVNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dichlorophenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(3,4-dichlorophenyl)ethyl]piperazine
• Synonyms: 1-[1-(3,4-Dichloro-phenyl)-ethyl]-piperazine

Database IDs

• CAS Number: 514787-47-4
• MDL Number: MFCD05186464
• PubChem SID: 160979978
• PubChem CID: 4263906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.115013316
• LogD (pH = 7.4): 1.1988586
• Log P: 3.0033786
• Molar Refractivity: 69.3845 cm^3
• Polarizability: 27.45668 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false