1-(3-chlorophenyl)-4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}piperazine

• ChemBase ID: 162250
• Molecular Formular: C23H30Cl2N4
• Molecular Mass: 433.4171
• Monoisotopic Mass: 432.18475234
• SMILES: Clc1cc(ccc1)N1CCN(CC1)CCCN1CCN(CC1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H30Cl2N4/c24-20-4-1-6-22(18-20)28-14-10-26(11-15-28)8-3-9-27-12-16-29(17-13-27)23-7-2-5-21(25)19-23/h1-2,4-7,18-19H,3,8-17H2
• InChIKey: WWXDTRQIBDUJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}piperazine
• Synonyms: 1,1'-(1,3-Propanediyl)bis[4-(3-chlorophenyl)piperazine; 1,1'-Trimethylenebis[4-(m-chlorophenyl)piperazine; NSC 32568; Trazodone Impurity H; 1,3-Bis-[4-(3-chlorophenyl)piperazin-1-yl]propane

Database IDs

• CAS Number: 6323-09-7
• PubChem SID: 162256385
• PubChem CID: 233682

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0362874
• LogD (pH = 7.4): 3.661495
• Log P: 4.9533424
• Molar Refractivity: 125.5794 cm^3
• Polarizability: 47.780216 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B419055

1,3-Bis-[4-(3-chlorophenyl)piperazin-1-yl]propane is an impurity of Trazodone (T718500). Trazodone impurity H.

REFERENCES

• Hyslop, D., et al.: Drug Rev. Res., 12, 77 (1988)
• Franc, J., et al.: J. Chromatogr., 570, 129 (1988)
• Walsh, A., et al.: J. Clin. Psychopharmacol., 14, 268 (1988)