1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino](2H5)propan-2-ol

• ChemBase ID: 170918
• Molecular Formular: C15H25NO4
• Molecular Mass: 283.3633
• Monoisotopic Mass: 283.17835829
• SMILES: CC(NCC(COc1ccc(cc1)C(COC)O)O)C
• Canonical SMILES: COCC(c1ccc(cc1)OCC(CNC(C)C)O)O
• InChI: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3
• InChIKey: OFRYBPCSEMMZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino](^2H₅)propan-2-ol
• IUPAC Traditional name: 1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-(isopropylamino)(^2H₅)propan-2-ol
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-α-(methoxymethyl)-benzenemethan-ol-d5; H 119/66-d5; α-Hydroxymetoprolol-d5; α-Hydroxy Metoprolol-d5(Mixture of Diastereomers)

Database IDs

• PubChem SID: 164226828
• PubChem CID: 45039476

CALCULATED PROPERTIES

• Acid pKa: 13.553819
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3535707
• LogD (pH = 7.4): -1.3855776
• Log P: 0.83966094
• Molar Refractivity: 77.9051 cm^3
• Polarizability: 31.03362 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Waxy Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H948392

A labelled metabolite of Metoprolol.

REFERENCES

• Lennard, M.S., et al.: Br. J. Clin. Pharmacol., 14, 713 (1982)
• Gengo, F.M., et al.: Clin. Pharmacol. Ther., 36, 320 (1982)