1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine; methane

• ChemBase ID: 163081
• Molecular Formular: C29H37ClN2
• Molecular Mass: 449.07048
• Monoisotopic Mass: 448.26452687
• SMILES: c1c(ccc(c1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)Cl.C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C.C
• InChI: InChI=1S/C28H33ClN2.CH4/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;/h4-16,27H,17-21H2,1-3H3;1H4
• InChIKey: GHDXRMSUFVSMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine; methane
• IUPAC Traditional name: buclizine; methane
• Synonyms: UCB-4445, Buclina, Longifene, Posdel, Vibazine; Buclizine, Dihydrochloride

Database IDs

• CAS Number: 129-74-8
• PubChem SID: 162257216
• PubChem CID: 71314290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9219527
• LogD (pH = 7.4): 6.6895
• Log P: 7.4195766
• Molar Refractivity: 133.0169 cm^3
• Polarizability: 52.113827 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Water
• Apperance: Off-White Solid
• Melting Point: 230-240°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B689450

Used as an antiemetic.

REFERENCES

• Jorgensen, P.B., et al.: Curr. Ther. Res., 16, 1276 (1974)
• Adam, E.I.: J. Int. Med. Res., 15, 71 (1987)