(1R,2S)-2-[(2H3)methylamino]-1-phenylpropan-1-ol

• ChemBase编号: 168030
• 分子式: C10H15NO
• 平均质量: 165.2322
• 单一同位素质量: 165.11536411
• SMILES: c1cccc(c1)[C@H]([C@@H](NC)C)O
• Canonical SMILES: CN[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
• InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[(^2H₃)methylamino]-1-phenylpropan-1-ol
• IUPAC传统名: (1R,2S)-2-[(^2H₃)methylamino]-1-phenylpropan-1-ol
• 别名: (αR)-,α-[(1S)-1-(Methylamino)ethyl]benzenemethanol-d3 Hemisulfate; (-)-erythro-1-Hydroxy-2-(methylamino)-1-phenylpropane-d3 Sulfate; (-)-Ephedrine-d3 Sulfate; (1R,2S)-1-Phenyl-2-methylaminopropanol-1-d3 Sulfate; Ephedrine Sulphate; Isofedrol; l-Ephedrine-d3 Sulfate; (1R,2S)-(-)-Ephedrine-d3 Sulfate; (-)-erythro-Ephedrine-d3 Sulfate

登记号

• PubChem SID: 162262162
• PubChem CID: 16213494

理论计算性质

• Acid pKa: 13.889531
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8580045
• LogD (pH = 7.4): -0.7786886
• Log P: 1.3178347
• 摩尔折射率: 49.6873 cm^3
• 极化性: 19.85273 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E575012

Labeled analogue of (-)-erythro-Ephedrine Sulfate, the sulfate salt of the α- and β-adrenergic agonist Ephedrine. (-)-erythro-Ephedrine is a sympathomimetic amine with stimulant properties. (-)-erythro-Ephedrine Sulfate is a bronchodilator used in the tre

参考文献

• Familiar, R.G. et al.: J. Pharmac. Sci, 56, 768 (1967)
• Weinberger, M. et al.: J. Pediat., 84, 421 (1967)
• Vidrio, H. et al.: J. Pharmacol. Exp. Therap., 187, 308 (1967)