1-(4-ethylphenoxy)-3-[(propan-2-yl)amino](2H5)propan-2-ol hydrochloride

• ChemBase ID: 166091
• Molecular Formular: C14H24ClNO2
• Molecular Mass: 273.79886
• Monoisotopic Mass: 273.14955669
• SMILES: c1cc(ccc1CC)OCC(CNC(C)C)O.Cl
• Canonical SMILES: CCc1ccc(cc1)OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C14H23NO2.ClH/c1-4-12-5-7-14(8-6-12)17-10-13(16)9-15-11(2)3;/h5-8,11,13,15-16H,4,9-10H2,1-3H3;1H
• InChIKey: WTAGQQCLTMPPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenoxy)-3-[(propan-2-yl)amino](^2H₅)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-(4-ethylphenoxy)-3-(isopropylamino)(^2H₅)propan-2-ol hydrochloride
• Synonyms: (2RS)-1-(4-Ethylphenoxy)-3-[(1-methylethyl)amino]-2-propanol-d5 Hydrochloride; Des[4-(2-cyclopropylmethoxy)] Betaxolol-d5 Hydrochloride

Database IDs

• PubChem SID: 162260224
• PubChem CID: 71315557

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6410225
• LogD (pH = 7.4): 0.32697055
• Log P: 2.5522091
• Molar Refractivity: 70.0177 cm^3
• Polarizability: 27.81173 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288622

Labelled Betaxolol (B328000) impurity.