7-(hydroxymethylene)-1,4-dioxaspiro-[4.5]decan-8-one | 115215-91-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 7-(hydroxymethylene)-1,4-dioxaspiro-[4.5]decan-8-one
• 英文别名: 7-(Hydroxymethylene)-1,4-dioxaspiro-[4.5]decan-8-one；7-(hydroxymethylidene)-1,4-dioxaspiro[4.5]decan-8-one
• CAS: 115215-91-3
• 化学式: C₉H₁₂O₄
• mdl: MFCD11878624
• 分子量: 184.192
• InChiKey: SPKYTFNTGDQSFA-UHFFFAOYSA-N

物化性质

• 熔点：
  72-74 °C
• 沸点：
  345.4±42.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  7-(hydroxymethylene)-1,4-dioxaspiro-[4.5]decan-8-one 在 肼 作用下， 以 甲醇 、 水 为溶剂， 反应 1.0h， 生成 1',4',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-indazole]
  参考文献：
  名称：

  Novel dihydrothieno[2,3-e]indazole derivatives as IκB kinase inhibitors

  摘要：

  Synthesis, and structure-activity relationship (SAR) studies of the novel IKK-beta inhibitors 2 and 3 characterized by a dihydrothieno[2,3-e]indazole core are presented. Compound 2t was efficacious in a mouse model of LPS-stimulated TNF-alpha production. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.069
• 作为产物：
  描述：

  1,4-环己二酮单乙二醇缩酮 、 甲酸甲酯 在 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 2.0h， 生成 7-(hydroxymethylene)-1,4-dioxaspiro-[4.5]decan-8-one
  参考文献：
  名称：

  Novel dihydrothieno[2,3-e]indazole derivatives as IκB kinase inhibitors

  摘要：

  Synthesis, and structure-activity relationship (SAR) studies of the novel IKK-beta inhibitors 2 and 3 characterized by a dihydrothieno[2,3-e]indazole core are presented. Compound 2t was efficacious in a mouse model of LPS-stimulated TNF-alpha production. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.069

文献信息

• Cycloalkane[1,2-c:4,3-c']dipyrazoles and their use as bronchodilators
  申请人：Merrell Dow Pharmaceuticals Inc.

  公开号：US04734429A1

  公开（公告）日：1988-03-29

  The present invention is directed to a group of methylated tetrahydro cyclohepta[1,2-c:4,3-c']dipyrazoles and benzo[1,2-c:4,3-c']dipyrazoles useful as bronchodilators. The compounds are prepared by the reaction of an appropriate hydrazine with an appropriate 1,3-diketone or with a compound that is chemically equivalent to a 1,3-diketone.

  本发明涉及一组甲基化的四氢环庚[1,2-c:4,3-c']二吡唑和苯并[1,2-c:4,3-c']二吡唑，作为支气管扩张剂有用。这些化合物是通过将适当的肼与适当的1,3-二酮或与化学上等效于1,3-二酮的化合物反应制备的。
• Novel dihydrothieno[2,3-e]indazole derivatives as IκB kinase inhibitors
  作者：Hiroyasu Takahashi、Mariko Shinoyama、Takashi Komine、Muneki Nagao、Masashi Suzuki、Hisatoshi Tsuchida、Koichi Katsuyama

  DOI：10.1016/j.bmcl.2011.01.069

  日期：2011.3

  Synthesis, and structure-activity relationship (SAR) studies of the novel IKK-beta inhibitors 2 and 3 characterized by a dihydrothieno[2,3-e]indazole core are presented. Compound 2t was efficacious in a mouse model of LPS-stimulated TNF-alpha production. (C) 2011 Elsevier Ltd. All rights reserved.