2-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy(2H2)methyl)(2H3)oxirane

• ChemBase ID: 173705
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: c1cc(ccc1COCCOC(C)C)OCC1CO1
• Canonical SMILES: CC(OCCOCc1ccc(cc1)OCC1OC1)C
• InChI: InChI=1S/C15H22O4/c1-12(2)17-8-7-16-9-13-3-5-14(6-4-13)18-10-15-11-19-15/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: RTXODTOQINKROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy(^2H₂)methyl)(^2H₃)oxirane
• IUPAC Traditional name: 2-{4-[(2-isopropoxyethoxy)methyl]phenoxy(^2H₂)methyl}(^2H₃)oxirane
• Synonyms: 2-[[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane-d5[[4-[[2-Isopropoxyethoxy]methyl]phenoxy]methyl]oxirane-d5; [[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane-d5

Database IDs

• PubChem SID: 164229615
• PubChem CID: 46782246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2590253
• LogD (pH = 7.4): 2.2590253
• Log P: 2.2590253
• Molar Refractivity: 73.0439 cm^3
• Polarizability: 28.925058 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - M304767

An isotope Labelled intermediate for the synthesis of Bisoprolol.

REFERENCES

• Brodde, O., et al.: J. Cardiovasc Pharmacol., 8, S29 (1986)
• Booze, R., et al.: J. Pharm. Exp. Ther., 249, 911 (1986)
• Dutta, A., et al.: J. Clin. Pharmacol., 34, 829 (1986)
• Doze, P., et al.: Eur. J. Pharmacol., 24, 215(1998)