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

• ChemBase编号: 170196
• 分子式: C12H19NO2
• 平均质量: 209.28476
• 单一同位素质量: 209.14157885
• SMILES: c1cccc(c1)[C@@H]([C@H](C)N(CCO)C)O
• Canonical SMILES: OCCN([C@H]([C@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C12H19NO2/c1-10(13(2)8-9-14)12(15)11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: DZUDAROQGILUTD-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[(2-hydroxyethyl)(^2H₃)methylamino]-1-phenylpropan-1-ol
• IUPAC传统名: (1S,2S)-2-[(2-hydroxyethyl)(^2H₃)methylamino]-1-phenylpropan-1-ol
• 别名: (αS)-α-[(1S)-1-[(2-Hydroxyethyl)methylamino]ethyl]benzenemethanol-d3; N-(2-Hydroxyethyl) Pseudoephedrine-d3

登记号

• PubChem SID: 164226106
• PubChem CID: 71748852

理论计算性质

• Acid pKa: 13.873086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9668046
• LogD (pH = 7.4): -0.24328451
• Log P: 1.0107807
• 摩尔折射率: 61.2743 cm^3
• 极化性: 24.138884 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H825277

Labelled hydroxyalkyl Pseudoephedrine derivative.