3-amino-4-benzoyl-7-nitro-1(2H)-isoquinolinone | 893783-31-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 3-amino-4-benzoyl-7-nitro-1(2H)-isoquinolinone
• 英文别名: 3-amino-4-benzoyl-7-nitro-2H-isoquinolin-1-one
• CAS: 893783-31-8
• 化学式: C₁₆H₁₁N₃O₄
• mdl: MFCD08142617
• 分子量: 309.281
• InChiKey: KCEJIGIYGDLMMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-氟-5-硝基苯甲酸甲酯 、 3,3-Diamino-1-phenyl-2-propen-1-on 以 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 以57%的产率得到3-amino-4-benzoyl-7-nitro-1(2H)-isoquinolinone
  参考文献：
  名称：

  Cyclocondensation of α-acylacetamidines with esters of 2-fluoro-5-nitrobenzoic and 4-chloro-2-methyl-5-pyrimidinecarboxylic acids

  摘要：

  The cyclocondensation of alpha-acylacetamidines with esters of 2-fluoro-5-nitrobenzoic and 4-chloro-2-methyl-5-pyrimidinecarboxylic acids leads to condensed azines. The reaction proceeds chemoselectively such that the alpha-carbon atom of the amidine replaces the halogen atom in the aromatic ring, while the amino group reacts with the ester group.

  DOI：

  10.1007/s10593-008-0064-y

文献信息

• Cyclocondensation of α-acylacetamidines with esters of 2-fluoro-5-nitrobenzoic and 4-chloro-2-methyl-5-pyrimidinecarboxylic acids
  作者：D. V. Dar’in、S. G. Ryazanov、S. I. Selivanov、P. S. Lobanov、A. A. Potekhin

  DOI：10.1007/s10593-008-0064-y

  日期：2008.4

  The cyclocondensation of alpha-acylacetamidines with esters of 2-fluoro-5-nitrobenzoic and 4-chloro-2-methyl-5-pyrimidinecarboxylic acids leads to condensed azines. The reaction proceeds chemoselectively such that the alpha-carbon atom of the amidine replaces the halogen atom in the aromatic ring, while the amino group reacts with the ester group.