tert-butyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate

• ChemBase ID: 163239
• Molecular Formular: C25H33ClN2O3
• Molecular Mass: 444.99412
• Monoisotopic Mass: 444.21797061
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)CCOCC(=O)OC(C)(C)C)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33ClN2O3/c1-25(2,3)31-23(29)19-30-18-17-27-13-15-28(16-14-27)24(20-7-5-4-6-8-20)21-9-11-22(26)12-10-21/h4-12,24H,13-19H2,1-3H3
• InChIKey: CRBIKYGPQWQMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
• IUPAC Traditional name: tert-butyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
• Synonyms: [2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-acetic Acid 1,1-Dimethylethyl Ester; tert-Butyl Cetirizine

Database IDs

• CAS Number: 335017-46-4
• PubChem SID: 162257374
• PubChem CID: 9911366

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5894358
• LogD (pH = 7.4): 4.2978735
• Log P: 4.7809086
• Molar Refractivity: 125.4412 cm^3
• Polarizability: 49.49764 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light-Yellow Oil

DETAILS

Toronto Research Chemicals - B690485

Certirizine derivative.

REFERENCES

• De Vos, C., et al.: Ann. Allergy, 59, 278 (1987)
• Fadel, R., et al.: Clin. Allergy, 17, 373 (1987)
• Gengo, F.M., et al.: Clin. Pharmacol. Ther., 42, 265 (1987)
• Juhlin, L., et al.: J. Allergy Clin. Immunol., 80, 599 (1987)