{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}[(2H7)propan-2-yl]amine hydrochloride

• ChemBase编号: 176118
• 分子式: C15H24ClNO3
• 平均质量: 301.80896
• 单一同位素质量: 301.14447131
• SMILES: c1ccc(c(c1)OCC(CNC(C)C)O)OCC=C.Cl
• Canonical SMILES: C=CCOc1ccccc1OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H
• InChIKey: COAJXCLTPGGDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}[(^2H₇)propan-2-yl]amine hydrochloride
• IUPAC传统名: {2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(^2H₇)propan-2-ylamine hydrochloride
• 别名: 1-[(1-Methylethyl-d7)amino]-3-[2-(2-propen-1-yloxy)phenoxy]-2-propanol Hydrochloride; 1-(Isopropylamino-d7)-2-hydroxy-3-[o-(allyloxy)phenoxy]propane Hydrochloride; Coretal-d7; Laracor-d7; Paritane-d7; Trasacor-d7; Oxprenolol-d7 Hydrochloride

登记号

• CAS号: 1189649-47-5
• PubChem SID: 164232028
• PubChem CID: 46782657

理论计算性质

• Acid pKa: 14.08779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0254339
• LogD (pH = 7.4): -0.057440292
• Log P: 2.1677978
• 摩尔折射率: 76.0014 cm^3
• 极化性: 30.160152 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 97-98°C

安全信息

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

详细说明

Toronto Research Chemicals - O870502

β-Adrenergic blocker. Antihypertensive, antianginal, antiarrhythmic.

参考文献

• Garteiz, et al.: J. Pharmacol. Exp. Ther., 179, 354 (1971)
• Taylor, S.H., et al.: N. Engl. J. Med., 307, 1293 (1971)