[Co(3,7-diaza-5-hydroxycarbonyl-5-methylnonane-1,9-diamine(1-))Cl]ClO4 | 676594-76-6

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: [Co(3,7-diaza-5-hydroxycarbonyl-5-methylnonane-1,9-diamine(1-))Cl]ClO4
• 英文别名: 3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]-2-methylpropanoate;cobalt(3+);chloride;perchlorate
• CAS: 676594-76-6
• 化学式: C₉H₂₁ClCoN₄O₂*ClO₄
• 分子量: 411.188
• InChiKey: SWFSMIBQTZOPTI-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -7.23
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  191
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  cobalt(II) chloride hexahydrate 、 sodium perchlorate 、 以 盐酸 、 甲醇 为溶剂， 生成 [Co(3,7-diaza-5-hydroxycarbonyl-5-methylnonane-1,9-diamine)Cl2]Cl 、 [Co(3,7-diaza-5-hydroxycarbonyl-5-methylnonane-1,9-diamine(1-))Cl]ClO4
  参考文献：
  名称：

  Functionalized Macrocycles from Functionalized Tetra-Amines:  Pendent-Arm Macrocycles Derived from Dichloropivalic Acid

  摘要：

  Reaction between ethane-1,2-diamine and 3,3'-dichloropivalic acid results in different, isomeric tetra-amine derivatives, one a tetraamino carboxylic acid and the other a carboxamidotriamino alcohol, depending upon reaction conditions, Intended conversion of the Cu(II) complex of the former to a cyclam-like macrocycle through reaction with nitroethane and formaldehyde results in isolation of derivatives of both the former and the latter. This can be rationalized by assuming the intermediacy of an azetidinone, a species similar to that seen in simpler reactions of dichloropivalates. A single reaction thereby provides pendent-arm macrocycles where one has an electrophilic and the other a nucleophilic substituent. Parallel chemistry is not seen in the reaction between propane-1,3-diamine and 3,3'-dichloropivalate.

  DOI：

  10.1021/ic034913g