(3-{4-[(2-ethoxyethoxy)methyl]phenoxy}-2-hydroxypropyl)[(2H7)propan-2-yl]amine

• ChemBase ID: 166317
• Molecular Formular: C17H29NO4
• Molecular Mass: 311.41646
• Monoisotopic Mass: 311.20965841
• SMILES: c1cc(ccc1COCCOCC)OCC(CNC(C)C)O
• Canonical SMILES: CCOCCOCc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C17H29NO4/c1-4-20-9-10-21-12-15-5-7-17(8-6-15)22-13-16(19)11-18-14(2)3/h5-8,14,16,18-19H,4,9-13H2,1-3H3
• InChIKey: OPVJAGJYMLRLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[(2-ethoxyethoxy)methyl]phenoxy}-2-hydroxypropyl)[(^2H₇)propan-2-yl]amine
• IUPAC Traditional name: (3-{4-[(2-ethoxyethoxy)methyl]phenoxy}-2-hydroxypropyl)(^2H₇)propan-2-ylamine
• Synonyms: O-Desisopropyl-O-ethyl Bisoprolol-d7 Hemifumarate; 1-[4-[(2-Ethoxyethoxy)methyl]phenoxy]-3-[[1-(methylethyl)-d7]amino]-2-propanol Fumarate

Database IDs

• PubChem SID: 162260450
• PubChem CID: 71315682

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4134034
• LogD (pH = 7.4): -0.4454103
• Log P: 1.7798283
• Molar Refractivity: 87.7347 cm^3
• Polarizability: 34.785545 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290182

A labelled impurity of Bisoprolol (B510500).

REFERENCES

• Tattersfield, A.E., et al.: Br. J. Clin. Pharmacol., 18, 343 (1984)
• Kohli, R.S., et al.: Eur. Heart J., 6, 845 (1984)
• Zachariah, P.K., et al.: Clin. Ther., 15, 779 (1984)