[2-hydroxy-3-(naphthalen-1-yloxy)propyl][(2H7)propan-2-yl]amine

• ChemBase编号: 177022
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: c1cccc2c1c(ccc2)OCC(CNC(C)C)O
• Canonical SMILES: OC(COc1cccc2c1cccc2)CNC(C)C
• InChI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
• InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-hydroxy-3-(naphthalen-1-yloxy)propyl][(^2H₇)propan-2-yl]amine
• IUPAC传统名: [2-hydroxy-3-(naphthalen-1-yloxy)propyl](^2H₇)propan-2-ylamine
• 别名: 1-[(1-Methylethyl-d7)amino]-3-(1-naphthalenyloxy)-2-propanol; Avlocardyl-d7; Euprovasin-d7; Inderal; rac-Propranolol-d7

登记号

• CAS号: 98897-23-5
• PubChem SID: 164232932
• PubChem CID: 45040287

理论计算性质

• Acid pKa: 14.08793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6095358
• LogD (pH = 7.4): 0.3584574
• Log P: 2.583696
• 摩尔折射率: 76.8257 cm^3
• 极化性: 31.766071 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid
• 熔点: 90-92°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P831802

β-Adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II).

参考文献

• Bond, et al.: Nature, 213, 721 (1967)
• Hansteen, V., et al.: Br. Med. J., 284, 155 (1967)
• Diamond, S., et al.: J. Clin. Pharmacol., 28, 193 (1967)