N-methoxycarbonylmethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide | 430433-63-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: N-methoxycarbonylmethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
• 英文别名: N-methoxycarbonylmethyl-1-nitro-9,10-dioxo-9,10-di-hydroanthracene-2-carboxamide；methyl 2-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]acetate
• CAS: 430433-63-9
• 化学式: C₁₈H₁₂N₂O₇
• mdl: MFCD08142652
• 分子量: 368.302
• InChiKey: YQZRSXYDMMWEQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  135
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N-methoxycarbonylmethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide 在 磺酰氯 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-methoxycarbonylmethyl-2,3,6,11-tetrahydroanthra[2,1-d]isothiazole-3,6,11-trione
  参考文献：
  名称：

  摘要：

  2-Methyltetrahydroanthra[2,3-d]isothiazole-3,5,10-trione and 2-R-tetrahydroanthral 2,1-d]isothiazole-3,6,11-triones were synthesized by the reactions of 3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide and 1-nitro-9,10-dioxo-9,10-dihydroanthracene2-carboxamide with alkanethiols followed by cyclization of the resulting alkylthioamides into isothiazolones under the action of SO2Cl2. The products were oxidized to give the corresponding S-oxides and S,S-dioxides.

  DOI：

  10.1023/a:1013003122428
• 作为产物：
  描述：

  1-硝基-2-羧酸蒽醌 在 氯化亚砜 、 sodium acetate 、 N,N-二甲基甲酰胺 作用下， 以 苯 为溶剂， 反应 5.5h， 生成 N-methoxycarbonylmethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
  参考文献：
  名称：

  摘要：

  2-Methyltetrahydroanthra[2,3-d]isothiazole-3,5,10-trione and 2-R-tetrahydroanthral 2,1-d]isothiazole-3,6,11-triones were synthesized by the reactions of 3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide and 1-nitro-9,10-dioxo-9,10-dihydroanthracene2-carboxamide with alkanethiols followed by cyclization of the resulting alkylthioamides into isothiazolones under the action of SO2Cl2. The products were oxidized to give the corresponding S-oxides and S,S-dioxides.

  DOI：

  10.1023/a:1013003122428