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

• ChemBase ID: 161163
• Molecular Formular: C13H18Cl2N2
• Molecular Mass: 273.20142
• Monoisotopic Mass: 272.08470395
• SMILES: c1c(c(cc(c1)CCN1CCN(CC1)C)Cl)Cl
• Canonical SMILES: CN1CCN(CC1)CCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3
• InChIKey: SUIZRDJCBVPASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)ethyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)ethyl]-4-methylpiperazine
• Synonyms: 1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine Dihydrochloride; BD 1063 Dihydrochloride

Database IDs

• CAS Number: 206996-13-6
• PubChem SID: 162255298
• PubChem CID: 574780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5426211
• LogD (pH = 7.4): 2.3147418
• Log P: 3.2585127
• Molar Refractivity: 75.0154 cm^3
• Polarizability: 29.220276 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B129470

The novel σ receptor ligands; BD 1047 and BD 1063 appear to act as antagonists at σ sites and may represent promising new tools for probing other functional effects associated with σ binding sites. Neurotransmitter antagonists.

REFERENCES

• Altshuler, H., et al.: Life Sci., 26, 679 (1980)
• Mei, J., et al.: Biochem. Pharmacol., 62, 349 (1980)
• Alonso, G., et al.: Neuroscience, 97, 155 (1980)
• Brammer, M., et al.: Eur. J. Pharmacol., 553, 141 (1980)