4-(4-nitrobenzamido)butyl methanesulfonate | 455251-70-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(4-nitrobenzamido)butyl methanesulfonate
• 英文别名: 4-[(4-Nitrobenzoyl)amino]butyl methanesulfonate；4-[(4-nitrobenzoyl)amino]butyl methanesulfonate
• CAS: 455251-70-4
• 化学式: C₁₂H₁₆N₂O₆S
• 分子量: 316.335
• InChiKey: LAAVRFZOKDVOHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  127
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-(4-nitrobenzamido)butyl methanesulfonate 在 四丁基氟化铵 、 三乙胺 作用下， 以 四氢呋喃 、 苯酚 为溶剂， 反应 244.0h， 生成 6-amino-9-[11-(6-chloro-2-(4-(4-nitrobenzamido)butyloxy)acridin-9-yl)-3,7,11-triazaundecyl]-9H-purine tetrahydrochloride
  参考文献：
  名称：

  Design of site specific DNA damaging agents for generation of multiply damaged sites

  摘要：

  We describe the synthesis and DNA damaging activities of hybrid molecules in which a purine (adenine) is linked to an intercalating chromophore (acridine) by a polyamino linker. A DNA damaging agent, phenanthroline or para-nitrobenzamide, is tethered to the acridine moiety at various positions. Our goal is to induce upon activation other lesions in close proximity to the abasic site and therefore create cytotoxic multiply damaged sites. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00345-9
• 作为产物：
  描述：

  4-(4-nitrobenzamido)butanol 、 甲基磺酰氯 在 吡啶 作用下， 反应 4.0h， 以47%的产率得到4-(4-nitrobenzamido)butyl methanesulfonate
  参考文献：
  名称：

  Design of site specific DNA damaging agents for generation of multiply damaged sites

  摘要：

  We describe the synthesis and DNA damaging activities of hybrid molecules in which a purine (adenine) is linked to an intercalating chromophore (acridine) by a polyamino linker. A DNA damaging agent, phenanthroline or para-nitrobenzamide, is tethered to the acridine moiety at various positions. Our goal is to induce upon activation other lesions in close proximity to the abasic site and therefore create cytotoxic multiply damaged sites. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00345-9

文献信息

• Design of site specific DNA damaging agents for generation of multiply damaged sites
  作者：Alain Martelli、Jean-Francois Constant、Martine Demeunynck、Jean Lhomme、Pascal Dumy

  DOI：10.1016/s0040-4020(02)00345-9

  日期：2002.5

  We describe the synthesis and DNA damaging activities of hybrid molecules in which a purine (adenine) is linked to an intercalating chromophore (acridine) by a polyamino linker. A DNA damaging agent, phenanthroline or para-nitrobenzamide, is tethered to the acridine moiety at various positions. Our goal is to induce upon activation other lesions in close proximity to the abasic site and therefore create cytotoxic multiply damaged sites. (C) 2002 Elsevier Science Ltd. All rights reserved.