4-Hydroxymethyl-1-indanon | 67864-41-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 4-Hydroxymethyl-1-indanon
• 英文别名: 4-(Hydroxymethyl)-2,3-dihydroinden-1-one；4-(hydroxymethyl)-2,3-dihydroinden-1-one
• CAS: 67864-41-9
• 化学式: C₁₀H₁₀O₂
• 分子量: 162.188
• InChiKey: DJSTXZYHIMTESH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-Hydroxymethyl-1-indanon 在 sodium hydride 、 potassium carbonate 、 一水合肼 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 、 苯 为溶剂， 生成 5-(4-Methyl-piperazin-1-ylmethyl)-3-phenyl-1,4-dihydro-indeno[1,2-c]pyrazole
  参考文献：
  名称：

  Hit-to-lead optimization of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of KDR kinase inhibitors

  摘要：

  A series of 1,4-dihydroindeno[1,2-c]pyrazoles was prepared and evaluated for their enzymatic inhibition of KDR kinase. Computer modeling studies revealed the importance of attaching a basic side chain in predicting The binding mode of those compounds. Further investigation of structure-activity relationships led to 19, a lead compound with an acceptable selectivity profile, activity in whole cells, and good oral efficacy in an estradiol-induced murine uterine edema model of VEGF activity. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.052
• 作为产物：
  描述：

  4-溴-茚满-1-酮-1,2-乙二醇缩酮 在 sodium tetrahydroborate 、 正丁基锂 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 乙醇 、 丙酮 为溶剂， 生成 4-Hydroxymethyl-1-indanon
  参考文献：
  名称：

  Hit-to-lead optimization of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of KDR kinase inhibitors

  摘要：

  A series of 1,4-dihydroindeno[1,2-c]pyrazoles was prepared and evaluated for their enzymatic inhibition of KDR kinase. Computer modeling studies revealed the importance of attaching a basic side chain in predicting The binding mode of those compounds. Further investigation of structure-activity relationships led to 19, a lead compound with an acceptable selectivity profile, activity in whole cells, and good oral efficacy in an estradiol-induced murine uterine edema model of VEGF activity. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.052