1-(4-Chloro-3-trifluoromethyl-phenyl)-3-(3-[1,3]dioxan-2-yl-4-hydroxy-phenyl)-urea | 872042-61-0

• 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: 1-(4-Chloro-3-trifluoromethyl-phenyl)-3-(3-[1,3]dioxan-2-yl-4-hydroxy-phenyl)-urea
• CAS: 872042-61-0
• 化学式: C₁₈H₁₆ClF₃N₂O₄
• 分子量: 416.784
• InChiKey: AMWIUUXYAVXXQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.14
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  79.82
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(4-Chloro-3-trifluoromethyl-phenyl)-3-(3-[1,3]dioxan-2-yl-4-hydroxy-phenyl)-urea 在 potassium carbonate 、 对甲苯磺酸 作用下， 以 乙二醇二甲醚 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-(1-Chloro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-8-yl)-3-(4-chloro-3-trifluoromethyl-phenyl)-urea
  参考文献：
  名称：

  Pyrimido-oxazepine as a versatile template for the development of inhibitors of specific kinases

  摘要：

  Pyrimido-oxazepine based sub-micromolar inhibitors (2-4) for Aurora and FLT-3 were designed and synthesized. These preliminary results supported the potential use of pyrimido-oxazepines as a versatile template for developing specific kinase inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.098
• 作为产物：
  描述：

  5-硝基水杨醛 在 palladium on activated charcoal 氢气 、 对甲苯磺酸 作用下， 生成 1-(4-Chloro-3-trifluoromethyl-phenyl)-3-(3-[1,3]dioxan-2-yl-4-hydroxy-phenyl)-urea
  参考文献：
  名称：

  Pyrimido-oxazepine as a versatile template for the development of inhibitors of specific kinases

  摘要：

  Pyrimido-oxazepine based sub-micromolar inhibitors (2-4) for Aurora and FLT-3 were designed and synthesized. These preliminary results supported the potential use of pyrimido-oxazepines as a versatile template for developing specific kinase inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.098