syn-5-bromo-2'-chloro-2-(4-chlorobutyryl)aminobenzophenone oxime | 1138627-72-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: syn-5-bromo-2'-chloro-2-(4-chlorobutyryl)aminobenzophenone oxime
• CAS: 1138627-72-1
• 化学式: C₁₇H₁₅BrCl₂N₂O₂
• 分子量: 430.128
• InChiKey: FSAULIYCGWISAL-XLNRJJMWSA-N

物化性质

• 熔点：
  133-135 °C(Solvent: Benzene)
• 沸点：
  604.3±55.0 °C(predicted)
• 密度：
  1.51±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  61.69
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  syn-5-bromo-2'-chloro-2-(4-chlorobutyryl)aminobenzophenone oxime 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 8.0h， 以70%的产率得到1-{4-bromo-2-[(Z)-(hydroxyimino)(2-chlorophenyl)methyl]henyl}pyrrolidin-2-one
  参考文献：
  名称：

  Investigation of the reaction between sodium hydroxide and syn-and anti-isomers of 5-substituted 2-(4-chlorobutyryl)-aminobenzophenones oximes

  摘要：

  By the reaction of syn-isomers of 5-substituted 2-(4-chlorobutyryl)aminobenzophenones oximes with NaOH syn-isomers of 5-substituted 2-(2-oxopyrrolidin-1-yl)benzophenones oximes were obtained. Similarly the anti-isomers of 5-substituted 2-(4-chlorobutyryl) aminobenzophenones oximes treated with NaOH underwent cyclization into anti-isomers of 5-substituted 2-(2-oxopyrrolidin-1-yl)benzophenones oximes. Crystal and molecular structures were investigated of the syn-isomer of 5-methyl-2-(2-oxopyrrolidin-1-yl)benzophenone oxime, the anti-isomer of 5-bromo-2-(2-oxopyrrolidin-1-yl)benzophenone oxime, and the syn-isomer of 5-methyl-2-(4-chlorobutyryl)aminobenzo-phenone oxime. The fragmentation features under the electron impact of syn- and anti-isomers of 5-substituted 2-(2-oxopyrrolidin-1-yl)benzophenones oximes are discussed.

  DOI：

  10.1134/s1070428008070075
• 作为产物：
  描述：

  syn-5-bromo-2-aminobenzophenone oxime 、 4-氯丁酰氯 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 4.0h， 以65%的产率得到syn-5-bromo-2'-chloro-2-(4-chlorobutyryl)aminobenzophenone oxime
  参考文献：
  名称：

  Investigation of the reaction between sodium hydroxide and syn-and anti-isomers of 5-substituted 2-(4-chlorobutyryl)-aminobenzophenones oximes

  摘要：

  By the reaction of syn-isomers of 5-substituted 2-(4-chlorobutyryl)aminobenzophenones oximes with NaOH syn-isomers of 5-substituted 2-(2-oxopyrrolidin-1-yl)benzophenones oximes were obtained. Similarly the anti-isomers of 5-substituted 2-(4-chlorobutyryl) aminobenzophenones oximes treated with NaOH underwent cyclization into anti-isomers of 5-substituted 2-(2-oxopyrrolidin-1-yl)benzophenones oximes. Crystal and molecular structures were investigated of the syn-isomer of 5-methyl-2-(2-oxopyrrolidin-1-yl)benzophenone oxime, the anti-isomer of 5-bromo-2-(2-oxopyrrolidin-1-yl)benzophenone oxime, and the syn-isomer of 5-methyl-2-(4-chlorobutyryl)aminobenzo-phenone oxime. The fragmentation features under the electron impact of syn- and anti-isomers of 5-substituted 2-(2-oxopyrrolidin-1-yl)benzophenones oximes are discussed.

  DOI：

  10.1134/s1070428008070075