1-(5-Chloro-2-phenylmethoxyphenyl)butane-1,3-dione | 862814-73-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(5-Chloro-2-phenylmethoxyphenyl)butane-1,3-dione
• 英文别名: 1-(5-chloro-2-phenylmethoxyphenyl)butane-1,3-dione
• CAS: 862814-73-1
• 化学式: C₁₇H₁₅ClO₃
• 分子量: 302.757
• InChiKey: ACPXFXHCLVLNIJ-UHFFFAOYSA-N

物化性质

• 沸点：
  453.2±40.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(5-Chloro-2-phenylmethoxyphenyl)butane-1,3-dione 在 碘 、 sodium carbonate 、 一水合肼 、 sodium iodide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 3-(5-chloro-2-phenylmethoxyphenyl)-4-iodo-5-methyl-1H-pyrazole
  参考文献：
  名称：

  The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors

  摘要：

  High-throughput screening identified the 3,4-diarylpyrazole CCT018159 as a novel and potent (7.1 mu M) inhibitor of Hsp90 ATPase activity. Here, we describe the synthesis of CCT018159 and a number of close analogues together with data on their biochemical properties. Some initial structure-activity relationships are discussed, as well as the crystal structure of CCT018159 bound to Hsp90. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.046
• 作为产物：
  描述：

  2-羟基-5-氯苯乙酮 在 sodium 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 1-(5-Chloro-2-phenylmethoxyphenyl)butane-1,3-dione
  参考文献：
  名称：

  The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors

  摘要：

  High-throughput screening identified the 3,4-diarylpyrazole CCT018159 as a novel and potent (7.1 mu M) inhibitor of Hsp90 ATPase activity. Here, we describe the synthesis of CCT018159 and a number of close analogues together with data on their biochemical properties. Some initial structure-activity relationships are discussed, as well as the crystal structure of CCT018159 bound to Hsp90. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.046