2-(4-Isothiocyanato-phenoxy)-5-trifluoromethyl-pyridine

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(4-Isothiocyanato-phenoxy)-5-trifluoromethyl-pyridine
• 英文别名: 2-(4-Isothiocyanatophenoxy)-5-(trifluoromethyl)pyridine；2-(4-isothiocyanatophenoxy)-5-(trifluoromethyl)pyridine
• 化学式: C₁₃H₇F₃N₂OS
• 分子量: 296.273
• InChiKey: VUKNFUHELSIFGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  66.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(4-Isothiocyanato-phenoxy)-5-trifluoromethyl-pyridine 在 氨 作用下， 以 甲醇 为溶剂， 反应 12.0h， 生成 [4-(5-Trifluoromethyl-pyridin-2-yloxy)-phenyl]-thiourea
  参考文献：
  名称：

  Synthesis of thiophene-2-carboxamidines containing 2-amino-thiazoles and their biological evaluation as urokinase inhibitors

  摘要：

  The serine protease urokinase (uPa) has been implicated in the progression of both breast and prostate cancer. Utilizing structure based design, the synthesis of a series of substituted 4-[2-amino- 1,3-thiazolyl]-thiophene-2-carboxamidine is described. Further optimization of this series by substitution of the terminal amine yielded urokinase inhibitors with excellent activities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00102-0
• 作为产物：
  描述：

  硫光气 、 4-(5-Trifluoromethyl-pyridin-2-yloxy)-phenylamine; hydrochloride 在 碳酸氢钠 作用下， 以 氯仿 为溶剂， 反应 0.5h， 生成 2-(4-Isothiocyanato-phenoxy)-5-trifluoromethyl-pyridine
  参考文献：
  名称：

  Synthesis of thiophene-2-carboxamidines containing 2-amino-thiazoles and their biological evaluation as urokinase inhibitors

  摘要：

  The serine protease urokinase (uPa) has been implicated in the progression of both breast and prostate cancer. Utilizing structure based design, the synthesis of a series of substituted 4-[2-amino- 1,3-thiazolyl]-thiophene-2-carboxamidine is described. Further optimization of this series by substitution of the terminal amine yielded urokinase inhibitors with excellent activities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00102-0