4-[6-phenyl-pyridazin-3(2H)-one-2-yl]-butanoic acid | 346407-12-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-[6-phenyl-pyridazin-3(2H)-one-2-yl]-butanoic acid
• 英文别名: 4-(6-oxo-3-phenylpyridazin-1(6H)-yl)butanoic acid；4-(6-oxo-3-phenylpyridazin-1-yl)butanoic acid
• CAS: 346407-12-3
• 化学式: C₁₄H₁₄N₂O₃
• 分子量: 258.277
• InChiKey: USMHCCDTCVHAJW-UHFFFAOYSA-N

物化性质

• 沸点：
  465.9±47.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  70
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[6-phenyl-pyridazin-3(2H)-one-2-yl]-butanoic acid 在 sodium hydroxide 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 为溶剂， 反应 26.0h， 生成 3-Methyl-8-[3-(6-oxo-3-phenyl-6H-pyridazin-1-yl)-propyl]-1-propyl-3,7-dihydro-purine-2,6-dione
  参考文献：
  名称：

  Structure–activity relationships in a series of 8-substituted xanthines as A1-adenosine receptor antagonists

  摘要：

  A series of X-substituted xanthines were synthesized and their affinity in vitro towards A(1), A(2A)-adenosine receptors was evaluated by radioligand receptor binding assays. All compounds showed a greater affinity and selectivity towards the A(1)-adenosine receptor than theophylline. The compounds in which the n-proyl group is in 1-position of the xanthine nucleus and the pyridazinone system in 8-position is linked through a chain of two or four carbon atoms, showed the highest affinity and selectivity. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(00)00271-6
• 作为产物：
  描述：

  6-苯基-3-哒嗪酮 在 盐酸 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 24.0h， 生成 4-[6-phenyl-pyridazin-3(2H)-one-2-yl]-butanoic acid
  参考文献：
  名称：

  Structure–activity relationships in a series of 8-substituted xanthines as A1-adenosine receptor antagonists

  摘要：

  A series of X-substituted xanthines were synthesized and their affinity in vitro towards A(1), A(2A)-adenosine receptors was evaluated by radioligand receptor binding assays. All compounds showed a greater affinity and selectivity towards the A(1)-adenosine receptor than theophylline. The compounds in which the n-proyl group is in 1-position of the xanthine nucleus and the pyridazinone system in 8-position is linked through a chain of two or four carbon atoms, showed the highest affinity and selectivity. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(00)00271-6