1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)(2H5)propan-2-ol

• ChemBase ID: 162380
• Molecular Formular: C18H31NO4
• Molecular Mass: 325.44304
• Monoisotopic Mass: 325.22530848
• SMILES: c1cc(ccc1COCCOC(C)C)OCC(CNC(C)C)O
• Canonical SMILES: OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C
• InChI: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
• InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)(^2H₅)propan-2-ol
• IUPAC Traditional name: 1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)(^2H₅)propan-2-ol
• Synonyms: 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol-d5; Bisoprolol-d5

Database IDs

• PubChem SID: 162256515
• PubChem CID: 46780839

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9968284
• LogD (pH = 7.4): -0.0288353
• Log P: 2.1964033
• Molar Refractivity: 92.1535 cm^3
• Polarizability: 36.62732 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B510502

A selective α-adrenergic blocker. Used as an antihypertensive.

REFERENCES

• Tattersfield, A.E., et al.: Brit. 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)