2-(6-chloro-3-pyridazinyl)-2-(3-methoxyphenyl)acetonitrile | 479690-27-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(6-chloro-3-pyridazinyl)-2-(3-methoxyphenyl)acetonitrile
• 英文别名: 2-(6-Chloropyridazin-3-yl)-2-(3-methoxyphenyl)acetonitrile
• CAS: 479690-27-2
• 化学式: C₁₃H₁₀ClN₃O
• 分子量: 259.695
• InChiKey: OBZADXNPBZAFFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  58.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(6-chloro-3-pyridazinyl)-2-(3-methoxyphenyl)acetonitrile 在 盐酸 、 氢溴酸 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 14.0h， 生成 3-(3-hydroxyphenyl)-1,6-dihydro-6-pyridazinone
  参考文献：
  名称：

  3-O-Substituted benzyl pyridazinone derivatives as COX inhibitors

  摘要：

  New 3-O-substituted benzyl pyridazinone compounds have been synthesised and evaluated for their cyclooxygenase inhibitor,, activity and COX-2 selectivity. Among the compounds synthesised. three compounds (11b-11d) have shown in vitro COX-2 selectivity. These Compounds have been evaluated for their in vivo potential using carrageenan-induced rat paw edema assay. One compound (11b) showed 32% anti-inflammatory activity at 30 mg k(-1) dose. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01336-3
• 作为产物：
  描述：

  3-甲氧基氯苄 在 sodium hydride 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 2-(6-chloro-3-pyridazinyl)-2-(3-methoxyphenyl)acetonitrile
  参考文献：
  名称：

  3-O-Substituted benzyl pyridazinone derivatives as COX inhibitors

  摘要：

  New 3-O-substituted benzyl pyridazinone compounds have been synthesised and evaluated for their cyclooxygenase inhibitor,, activity and COX-2 selectivity. Among the compounds synthesised. three compounds (11b-11d) have shown in vitro COX-2 selectivity. These Compounds have been evaluated for their in vivo potential using carrageenan-induced rat paw edema assay. One compound (11b) showed 32% anti-inflammatory activity at 30 mg k(-1) dose. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01336-3