2-氨基-1-(2,3-二甲氧基苯基)乙醇 | 17055-25-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氨基-1-(2,3-二甲氧基苯基)乙醇
• 英文名称: 2-amino-1-(2,3-dimethoxy-phenyl)-ethanol
• 英文别名: 2-Amino-(3.4.5-trimethoxy-phenyl)-aethanol-(1)；2-Amino-1-(2,3-dimethoxy-phenyl)-aethanol；2-Amino-1-(2,3-dimethoxyphenyl)ethanol
• CAS: 17055-25-3
• 化学式: C₁₀H₁₅NO₃
• 分子量: 197.234
• InChiKey: XZVQQUOJVHRFOX-UHFFFAOYSA-N

物化性质

• 沸点：
  364.3±42.0 °C(Predicted)
• 密度：
  1.145±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2922509090

反应信息

• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 铂 作用下， 生成 2-氨基-1-(2,3-二甲氧基苯基)乙醇
  参考文献：
  名称：

  Catalytic Reduction of Mandelonitriles

  摘要：

  DOI：

  10.1021/ja01333a060

文献信息

• Catalytic Reduction of Mandelonitriles
  作者：Johannes S. Buck

  DOI：10.1021/ja01333a060

  日期：1933.6
• Synthesis and Quantitative Structure−Activity Relationships of <i>N</i>-(1-Benzylpiperidin-4-yl)phenylacetamides and Related Analogues as Potent and Selective σ₁ Receptor Ligands
  作者：Yunsheng Huang、Philip S. Hammond、Brian R Whirrett、Ross J. Kuhner、Li Wu、Steven R. Childers、Robert H. Mach

  DOI：10.1021/jm980032l

  日期：1998.6.1

  A series of N-(1-benzylpiperidin-4-yl)pherlylacetamide derivatives was synthesized and evaluated for affinity at or and oz receptors. Most of these compounds showed a high affinity for sigma(1) receptors and a low to moderate affinity for sigma(2) receptors. The unsubstituted compound N-(1-benzylpiperidin-4-yl)phenylacetamide, 1, displayed a high affinity and selectivity for sigma(1) receptors (K-i) values of 3.90 nM for sigma(1) receptors and 240 nM for sigma(2) receptors. The influence of substitutions on the phenylacetamide aromatic ring on binding at both the sigma(1) and sigma(2) receptor has been examined through Hansch-type quantitative structure-activity relationship (QSAR) studies. In general, all 3-substituted compounds, except for the OH group, had a higher affinity for both sigma(1) and sigma(2) receptors when compared with the corresponding 2- and 4-substituted analogues. The selectivity for sigma(1) receptors displayed a trend of 3 > 2 approximate to 4 for Cl, Pr, F, NO2, and OMe substituted analogues. Halogen substitution on the aromatic ring generally increased the affinity for sigma(2) receptors while maintaining a similar affinity for sigma(1) receptors. Substitution with electron-donating groups, such as OH, OMe, or NH2, resulted in weak or negligible affinity for sigma(2) receptors and a moderate affinity for sigma(1) receptors. The 2-fluoro-substituted analogue, 11, exhibited the highest selectivity for sigma(1) receptors among all compounds tested, with a K-i value of 3.56 nM for sigma(1) receptors and 667 nM for sigma(2) receptors. Compounds 1, 5, 9, 11, and 20 had no affinity for dopamine D-2 (IC50 > 10 000 nM) and D-3 (IC50 > 10 000 nM) receptors. The nanomolar binding affinity and high selectivity for sigma(1) receptors suggest that these compounds may be developed as potential radiotracers for positron emission tomography or single photon emission computerized tomography imaging studies.
• Comparison of Computer Simulations of Total Lung Deposition to Human Subject Data in Healthy Test Subjects
  作者：R.A. Segal、T.B. Martonen、C.S. Kim

  DOI：10.1080/10473289.2000.10464155

  日期：2000.7

  A mathematical model was used to predict the deposition fractions (DF) of PM within human lungs. Simulations using this computer model were previously validated with human subject data and were used as a control case. Human intersubject variation was accounted for by scaling the base lung morphology dimensions based on measured functional residual capacity (FRC) values. Simulations were performed for both controlled breathing (tidal volumes [V-tau] of 500 and 1000 mL, respiratory times [T] from 2 to 8 sec) and spontaneous breathing conditions. Particle sizes ranged from 1 to 5 mu m. The deposition predicted from the computer model compared favorably with the experimental data. Far example, when V-tau = 1000 mi, and T = 2 sec, the error was 1.5%. The errors were slightly higher for smaller tidal volumes. Because the computer model is deterministic (i.e., derived from first principles of physics), the model can be used to predict deposition fractions for a range of situations (i.e., for different ventilatory parameters and particle sizes) for which data are not available. Now that the model has been validated, it may be applied to risk assessment efforts to estimate the inhalation hazards of airborne pollutants.