2-{2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}ethan-1-ol

• ChemBase ID: 165535
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2
• InChIKey: OXBBIHZWNDPBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(diphenylmethyl)piperazin-1-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: decloxizine
• Synonyms: 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol Hydrochloride; 1-[2-(2-Hydroxyethoxy)ethyl]-4-α-phenylbenzyldiethylenediamine Dihydrochloride; Autokar; Hydroxydiethylphenamine; Rescupal; UCB 1402; Decloxizine Dihydrochloride; 2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol

Database IDs

• CAS Number: 3733-63-9; 13073-96-6
• PubChem SID: 162259668
• PubChem CID: 71135

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.103930704
• LogD (pH = 7.4): 1.8770094
• Log P: 2.808925
• Molar Refractivity: 102.2694 cm^3
• Polarizability: 40.15324 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - D226850

Hydroxyzine (H996500) impurity.

REFERENCES

• Lulling, J., et al.: Medicina Pharmacol. Exp., 16 48 (1967)