4-[4-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)piperazin-1-yl]-4-oxobutyric acid tert-butyl ester | 1269638-24-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-[4-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)piperazin-1-yl]-4-oxobutyric acid tert-butyl ester
• CAS: 1269638-24-5
• 化学式: C₁₈H₂₃N₅O₆
• 分子量: 405.411
• InChiKey: ILRASXCFCBLHDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  131.91
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  4-[4-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)piperazin-1-yl]-4-oxobutyric acid tert-butyl ester 在 sodium sulfate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 21.0h， 生成
  参考文献：
  名称：

  Synthesis of Fluorescent Probes Based on the Pyochelin Siderophore Scaffold

  摘要：

  Pyochelin is a siderophore common to several pathogenic bacterial strains. Two conjugates, 1 and 2, between the NBD (4-nitro-benzo[1,2,5]oxadiazole) fluorophore and an N3 ''-functionalized pyochelin were synthesized. These fluorescent probes unexpectedly increased their fluorescence in an aqueous medium in the presence of iron(III) and were transported into bacterial cells.

  DOI：

  10.1021/ol1028173
• 作为产物：
  描述：

  单叔丁基琥珀酸酯 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 13.0h， 生成 4-[4-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)piperazin-1-yl]-4-oxobutyric acid tert-butyl ester
  参考文献：
  名称：

  Synthesis of Fluorescent Probes Based on the Pyochelin Siderophore Scaffold

  摘要：

  Pyochelin is a siderophore common to several pathogenic bacterial strains. Two conjugates, 1 and 2, between the NBD (4-nitro-benzo[1,2,5]oxadiazole) fluorophore and an N3 ''-functionalized pyochelin were synthesized. These fluorescent probes unexpectedly increased their fluorescence in an aqueous medium in the presence of iron(III) and were transported into bacterial cells.

  DOI：

  10.1021/ol1028173