{2-hydroxy-3-[(5-methoxynaphthalen-1-yl)oxy]propyl}(propan-2-yl)amine hydrochloride

• ChemBase编号: 172752
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: c1ccc(c2c1c(ccc2)OCC(CNC(C)C)O)OC.Cl
• Canonical SMILES: COc1cccc2c1cccc2OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C17H23NO3.ClH/c1-12(2)18-10-13(19)11-21-17-9-5-6-14-15(17)7-4-8-16(14)20-3;/h4-9,12-13,18-19H,10-11H2,1-3H3;1H
• InChIKey: FEWDJEPNDLNVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-hydroxy-3-[(5-methoxynaphthalen-1-yl)oxy]propyl}(propan-2-yl)amine hydrochloride
• IUPAC传统名: {2-hydroxy-3-[(5-methoxynaphthalen-1-yl)oxy]propyl}(isopropyl)amine hydrochloride
• 别名: 1-[(5-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]-2-propanol Hydrochloride; 1-(Isopropylamino)-3-[(5-methoxy-1-naphthyl)oxy]-2-propanol Hydrochloride; 5-Methoxy Propranolol Hydrochloride

登记号

• CAS号: 14133-98-3
• PubChem SID: 164228662
• PubChem CID: 71750008

理论计算性质

• Acid pKa: 14.08793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7672071
• LogD (pH = 7.4): 0.20078613
• Log P: 2.4260247
• 摩尔折射率: 83.2889 cm^3
• 极化性: 34.251045 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Pale Brown Solid

详细说明

Toronto Research Chemicals - M226450

Protected Propranolol metabolite.

参考文献

• Oatis, J., et al.: J. Med. Chem., 24, 309 (1981)