1-(5-氨基-2-甲氧基苯基)吡咯烷-2-酮 | 69131-58-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 中文名称: 1-(5-氨基-2-甲氧基苯基)吡咯烷-2-酮
• 英文名称: 1-(3'-Amino-6'-methoxyphenyl)-pyrrolidin-2-on
• 英文别名: 1-(5-amino-2-methoxy-phenyl)-pyrrolidin-2-one；1-(5-Amino-2-methoxy-phenyl)-pyrrolidin-2-on；1-(5-Amino-2-methoxyphenyl)pyrrolidin-2-one
• CAS: 69131-58-4
• 化学式: C₁₁H₁₄N₂O₂
• mdl: MFCD09732748
• 分子量: 206.244
• InChiKey: ATWAKSYWVZZWDA-UHFFFAOYSA-N

物化性质

• 沸点：
  493.6±35.0 °C(Predicted)
• 密度：
  1.236±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  1-(5-氨基-2-甲氧基苯基)吡咯烷-2-酮 在 sodium chloride 作用下， 以 二甲基亚砜 为溶剂， 生成
  参考文献：
  名称：

  Understanding Flavin-Dependent Halogenase Reactivity via Substrate Activity Profiling

  摘要：

  The activity of four native FDHs and four engineered FDH variants on 93 low-molecular-weight arenes was used to generate FDH substrate activity profiles. These profiles provided insights into how substrate class, functional group substitution, electronic activation, and binding affect FDH activity and selectivity. The enzymes studied could halogenate a far greater range of substrates than have been previously recognized, but significant differences in their substrate specificity and selectivity were observed. Trends between the electronic activation of each site on a substrate and halogenation conversion at that site were established, and these data, combined with docking simulations, suggest that substrate binding can override electronic activation even on compounds differing appreciably from native substrates. These findings provide a useful framework for understanding and exploiting FDH reactivity for organic synthesis.

  DOI：

  10.1021/acscatal.6b02707
• 作为产物：
  描述：

  1-(2-methoxy-5-nitro-phenyl)-pyrrolidin-2-one 在 甲醇 、 nickel-chromium oxide 作用下， 50.0 ℃ 、19.61 MPa 条件下， 生成 1-(5-氨基-2-甲氧基苯基)吡咯烷-2-酮
  参考文献：
  名称：

  Reppe et al., Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,206

  摘要：

  DOI：

文献信息

• TOBLER, H.;FOERY, W.;SCHURTER, R.
  作者：TOBLER, H.、FOERY, W.、SCHURTER, R.

  DOI：——

  日期：——