magnesium 7-((4-(butoxycarbonyl)benzyl)(methyl)amino)-8-(dimethylamino)-2,3,12,13,17,18-hexakis(4-(2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethoxy)phenyl)-5,10,15,20-tetraazaporphyrin-21,23-diide | 1001203-15-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: magnesium 7-((4-(butoxycarbonyl)benzyl)(methyl)amino)-8-(dimethylamino)-2,3,12,13,17,18-hexakis(4-(2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethoxy)phenyl)-5,10,15,20-tetraazaporphyrin-21,23-diide
• CAS: 1001203-15-1
• 化学式: C₁₃₃H₁₇₄N₁₀O₃₂*Mg
• 分子量: 2449.2
• InChiKey: ITBATHXYPJOISP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.66
• 重原子数：
  176.0
• 可旋转键数：
  80.0
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  415.22
• 氢给体数：
  0.0
• 氢受体数：
  40.0

反应信息

• 作为反应物：
  描述：

  magnesium 7-((4-(butoxycarbonyl)benzyl)(methyl)amino)-8-(dimethylamino)-2,3,12,13,17,18-hexakis(4-(2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethoxy)phenyl)-5,10,15,20-tetraazaporphyrin-21,23-diide 在 sodium hydroxide 作用下， 以 甲醇 、 丙醇 为溶剂， 反应 60.0h， 以72%的产率得到Magnesium;4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoic acid
  参考文献：
  名称：

  Multigram Synthesis of a Water-Soluble Porphyrazine and Derived seco-Porphyrazine Labeling Agents

  摘要：

  Porphyrazine III has been synthesized on a large scale (18.4 g), with minimal chromatographic purification by employing a novel one-pot, 3-step sequence. Two dinitrile precursors I and II, the latter of which consisted of a mixture of geometric isomers, were transformed, via the corresponding pyrroline diimines, into a mixture of III and the octa-Ar-1-porphyrazine. Isolated macrocycle III was subsequently transformed into IV, a water-soluble seco-porphyrazine suitable for the labeling of biological vectors.

  DOI：

  10.1021/ol702481x
• 作为产物：
  描述：

  Magnesium;4-[[[5-(dimethylamino)-9,10,14,15,19,20-hexakis[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-2,7,12,17,21,23-hexaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]-methylamino]methyl]benzoic acid 、 正丁醇 在 2,4,6-三氯苯甲酰氯 、 N,N-二异丙基乙胺 、 4-二甲氨基吡啶 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 2.5h， 以90%的产率得到magnesium 7-((4-(butoxycarbonyl)benzyl)(methyl)amino)-8-(dimethylamino)-2,3,12,13,17,18-hexakis(4-(2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethoxy)phenyl)-5,10,15,20-tetraazaporphyrin-21,23-diide
  参考文献：
  名称：

  Multigram Synthesis of a Water-Soluble Porphyrazine and Derived seco-Porphyrazine Labeling Agents

  摘要：

  Porphyrazine III has been synthesized on a large scale (18.4 g), with minimal chromatographic purification by employing a novel one-pot, 3-step sequence. Two dinitrile precursors I and II, the latter of which consisted of a mixture of geometric isomers, were transformed, via the corresponding pyrroline diimines, into a mixture of III and the octa-Ar-1-porphyrazine. Isolated macrocycle III was subsequently transformed into IV, a water-soluble seco-porphyrazine suitable for the labeling of biological vectors.

  DOI：

  10.1021/ol702481x