2-{2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}acetic acid

• ChemBase ID: 166166
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1cccc(c1)C(N1CCN(CC1)CCOCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-20(25)17-26-16-15-22-11-13-23(14-12-22)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,21H,11-17H2,(H,24,25)
• InChIKey: PCSREFRBRMMIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}acetic acid
• IUPAC Traditional name: {2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}acetic acid
• Synonyms: 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]acetic Acid Hydrochloride; [2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]acetic Acid Dihydrochloride; Cetirizine Imp. F (EP); Deschloro Cetirizine Dihydrochloride

Database IDs

• CAS Number: 83881-54-3
• PubChem SID: 162260299
• PubChem CID: 3068851

CALCULATED PROPERTIES

• Acid pKa: 3.6721823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24580273
• LogD (pH = 7.4): 0.20579605
• Log P: 0.24816254
• Molar Refractivity: 102.0617 cm^3
• Polarizability: 40.018944 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288885

Cetirizine (C281100) impurity as histamine inhibitor agent.

REFERENCES

• Burger, A., et al.: Med. Chem., 71, 55 (1971)