1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine hydrate

• ChemBase ID: 172571
• Molecular Formular: C25H29ClN2O
• Molecular Mass: 408.96356
• Monoisotopic Mass: 408.19684124
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)Cc1cccc(c1)C)c1ccccc1)Cl.O
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C.O
• InChI: InChI=1S/C25H27ClN2.H2O/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;/h2-13,18,25H,14-17,19H2,1H3;1H2
• InChIKey: UIUKFYARCZOVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine hydrate
• IUPAC Traditional name: meclizine hydrate
• Synonyms: 1-[(4-Chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine DiHydrochloride Hydrate; UCB-5062; Ancolan; Antivert; Bonamine; Bonine; Calmonal; Permesin; Postafen; Meclozine Dihydrochloride Monohydrate; Meclizine Dihydrochloride Monohydrate

Database IDs

• CAS Number: 31884-77-2
• PubChem SID: 164228481
• PubChem CID: 71749919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7845445
• LogD (pH = 7.4): 5.558482
• Log P: 6.3879414
• Molar Refractivity: 119.3922 cm^3
• Polarizability: 46.576492 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 210-213°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M202700

Antiemetic.

REFERENCES

• Cohen, B., et al.: Arch. Neurol., 27, 129 (1972)