1-[(4-chlorophenyl)(phenyl)methyl]piperazine

• ChemBase ID: 164563
• Molecular Formular: C17H19ClN2
• Molecular Mass: 286.79916
• Monoisotopic Mass: 286.1236763
• SMILES: c1c(ccc(c1)C(N1CCNCC1)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
• InChIKey: UZKBSZSTDQSMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
• Synonyms: 1-(p-Chloro-α-phenylbenzyl)piperazine; 4-(4-Chlorobenzhydryl)piperazine; N-(4-Chlorobenzhydryl)piperazine; Norchlorcyclizine; NSC 86164; 1-[(4-Chlorophenyl)phenylmethyl]piperazine

Database IDs

• CAS Number: 303-26-4
• PubChem SID: 162258698
• PubChem CID: 9340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6354506
• LogD (pH = 7.4): 1.9547936
• Log P: 3.766999
• Molar Refractivity: 84.4437 cm^3
• Polarizability: 33.33446 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White to Tan Solid
• Melting Point: 69-72°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C379575

A metabolite of Cetirizine (C281100) and Hydroxyzine.

REFERENCES

• Lewis, T., et al.: Bioorg. Med. Chem. Lett., 14, 2265 (2004)