1-(2,5-dimethyl-[3]thienyl)-4,4,4-trifluoro-butane-1,3-dione | 578-30-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2,5-dimethyl-[3]thienyl)-4,4,4-trifluoro-butane-1,3-dione
• 英文别名: 1-(2,5-Dimethyl-[3]thienyl)-4,4,4-trifluor-butan-1,3-dion；1-(2,5-Dimethylthiophen-3-yl)-4,4,4-trifluorobutane-1,3-dione
• CAS: 578-30-3
• 化学式: C₁₀H₉F₃O₂S
• 分子量: 250.241
• InChiKey: JUPLYTITPPLFBN-UHFFFAOYSA-N

物化性质

• 沸点：
  286.9±35.0 °C(Predicted)
• 密度：
  1.320±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  62.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,5-二甲基-3-乙酰基噻吩 、 三氟乙酸乙酯 生成 1-(2,5-dimethyl-[3]thienyl)-4,4,4-trifluoro-butane-1,3-dione
  参考文献：
  名称：

  Synthesis and evaluation of indenopyrazoles as cyclin-dependent kinase inhibitors. Part 4: Heterocycles at C3

  摘要：

  New indeno[1,2-c]pyrazol-4-one cyclin dependent kinase inhibitors have been disclosed. The most promising compounds are nanomolar enzyme inhibitors with excellent activity against tumor cells. The most advanced compound retains cell culture activity even in the presence of human serum proteins. The most advanced compound did not kill the normal fibroblast line AG1523.

  DOI：

  10.1016/j.bmcl.2003.11.008

文献信息

• The Synthesis of Certain Beta-Diketones Containing Perfluoromethyl and Perfluoro-n-propyl Groups
  作者：Lloyd B. Barkley、Robert Levine

  DOI：10.1021/ja01154a037

  日期：1951.10
• Synthesis and evaluation of indenopyrazoles as cyclin-dependent kinase inhibitors. Part 4: Heterocycles at C3
  作者：Eddy W. Yue、Susan V. DiMeo、C.Anne Higley、Jay A. Markwalder、Catherine R. Burton、Pamela A. Benfield、Robert H. Grafstrom、Sarah Cox、Jodi K. Muckelbauer、Angela M. Smallwood、Haiying Chen、Chong-Hwan Chang、George L. Trainor、Steven P. Seitz

  DOI：10.1016/j.bmcl.2003.11.008

  日期：2004.1

  New indeno[1,2-c]pyrazol-4-one cyclin dependent kinase inhibitors have been disclosed. The most promising compounds are nanomolar enzyme inhibitors with excellent activity against tumor cells. The most advanced compound retains cell culture activity even in the presence of human serum proteins. The most advanced compound did not kill the normal fibroblast line AG1523.