CGS-9896 | 149743-54-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: CGS-9896
• 英文别名: 3-Chloro-2-(4-chlorophenyl)pyrazolo[4,3-c]quinoline
• CAS: 149743-54-4
• 化学式: C₁₆H₉Cl₂N₃
• 分子量: 314.174
• InChiKey: BDOXVESOJGANJY-UHFFFAOYSA-N

物化性质

• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  羟甲基环丙烷 、 CGS-9896 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 2.5h， 以66%的产率得到2-(4-chloro-phenyl)-3-cyclopropylmethoxy-2H-pyrazolo[4,3-c]quinoline
  参考文献：
  名称：

  Exploring subtype selectivity and metabolic stability of a novel series of ligands for the benzodiazepine binding site of the GABAA receptor

  摘要：

  A novel series of agonists at the benzodiazepine binding site of the GABA(A) receptor was prepared by functionalizing a known template. Adding substituents to the pyrazolone-oxygen of CGS-9896 led to a number of compounds with selectivities for either alpha 2- or alpha 1- containing GABA(A) receptor subtypes offering an entry into indications such as anxiety and insomnia. In this communication, structure- activity relationship and efforts to increase in vitro stabilities are discussed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.107
• 作为产物：
  描述：

  2-(4-氯苯基)-1H-吡唑并[4,5-c]喹啉-3-酮 在 三氯氧磷 作用下， 反应 0.5h， 以97%的产率得到CGS-9896
  参考文献：
  名称：

  Exploring subtype selectivity and metabolic stability of a novel series of ligands for the benzodiazepine binding site of the GABAA receptor

  摘要：

  A novel series of agonists at the benzodiazepine binding site of the GABA(A) receptor was prepared by functionalizing a known template. Adding substituents to the pyrazolone-oxygen of CGS-9896 led to a number of compounds with selectivities for either alpha 2- or alpha 1- containing GABA(A) receptor subtypes offering an entry into indications such as anxiety and insomnia. In this communication, structure- activity relationship and efforts to increase in vitro stabilities are discussed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.107