[3-(4-ethylphenoxy)-2-hydroxypropyl](propan-2-yl)amine hydrochloride

• ChemBase编号: 166090
• 分子式: C14H24ClNO2
• 平均质量: 273.79886
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [3-(4-ethylphenoxy)-2-hydroxypropyl](propan-2-yl)amine hydrochloride
• IUPAC传统名: [3-(4-ethylphenoxy)-2-hydroxypropyl](isopropyl)amine hydrochloride
• 别名: (2RS)-1-(4-Ethylphenoxy)-3-[(1-methylethyl)amino]-2-propanol Hydrochloride; Des[4-(2-cyclopropylmethoxy)] Betaxolol Hydrochloride

登记号

• CAS号: 464877-45-0
• PubChem SID: 162260223
• PubChem CID: 2834363

理论计算性质

• Acid pKa: 14.087972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6410225
• LogD (pH = 7.4): 0.32697055
• Log P: 2.5522091
• 摩尔折射率: 70.0177 cm^3
• 极化性: 27.81095 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288620

Betaxolol (B328000) impurity.