3-[3-(2,5-Dimethyl-phenyl)-thioureido]-2,2-dimethyl-propionic acid methyl ester | 492450-71-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[3-(2,5-Dimethyl-phenyl)-thioureido]-2,2-dimethyl-propionic acid methyl ester
• CAS: 492450-71-2
• 化学式: C₁₅H₂₂N₂O₂S
• 分子量: 294.418
• InChiKey: NKAGCRRVZBPEQU-UHFFFAOYSA-N

物化性质

• 沸点：
  390.2±52.0 °C(Predicted)
• 密度：
  1.141±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.79
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  50.36
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-[3-(2,5-Dimethyl-phenyl)-thioureido]-2,2-dimethyl-propionic acid methyl ester 在 sodium hydroxide 作用下， 以75%的产率得到3-[3-(2,5-Dimethyl-phenyl)-thioureido]-2,2-dimethyl-propionic acid
  参考文献：
  名称：

  Thiourea-based gemfibrozil analogues as HDL-elevating agents

  摘要：

  A series of gemfibrozil analogues with a thiourea moiety embedded in the side chain was prepared and evaluated as HDL-elevating agents. Derivatives 8b, 9b, 9c, and 9d were found to be approximately as effective as gemfibrozil (1) for HDL cholesterol elevation. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00435-3
• 作为产物：
  描述：

  1-甲氧基-1-(三甲基甲硅氧基)-2-甲基-1-丙烯 在 三氟甲磺酸三甲基硅酯 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 3-[3-(2,5-Dimethyl-phenyl)-thioureido]-2,2-dimethyl-propionic acid methyl ester
  参考文献：
  名称：

  Thiourea-based gemfibrozil analogues as HDL-elevating agents

  摘要：

  A series of gemfibrozil analogues with a thiourea moiety embedded in the side chain was prepared and evaluated as HDL-elevating agents. Derivatives 8b, 9b, 9c, and 9d were found to be approximately as effective as gemfibrozil (1) for HDL cholesterol elevation. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00435-3