1-[2-(3,4-dichlorophenyl)ethyl]piperazine

• ChemBase ID: 245374
• Molecular Formular: C12H16Cl2N2
• Molecular Mass: 259.17484
• Monoisotopic Mass: 258.06905388
• SMILES: N1(CCc2cc(c(cc2)Cl)Cl)CCNCC1
• Canonical SMILES: Clc1ccc(cc1Cl)CCN1CCNCC1
• InChI: InChI=1S/C12H16Cl2N2/c13-11-2-1-10(9-12(11)14)3-6-16-7-4-15-5-8-16/h1-2,9,15H,3-8H2
• InChIKey: OWINIGBJQWGIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)ethyl]piperazine
• Synonyms: 1-[2-(3,4-dichlorophenyl)ethyl]piperazine

Database IDs

• MDL Number: MFCD11043128
• PubChem SID: 164301284
• PubChem CID: 44314387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25886998
• LogD (pH = 7.4): 1.0592941
• Log P: 2.8754647
• Molar Refractivity: 69.7207 cm^3
• Polarizability: 27.380877 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%