1-(2-(4-(1,3-benzothiazol-2-yl)phenylamino)-2-oxoethyl)-4-formyl-1,4,7-triazacyclononane | 1430238-17-7

• 英文名称: 1-(2-(4-(1,3-benzothiazol-2-yl)phenylamino)-2-oxoethyl)-4-formyl-1,4,7-triazacyclononane
• CAS: 1430238-17-7
• 化学式: C₂₂H₂₅N₅O₂S
• 分子量: 423.539
• InChiKey: JEAKKLNKMYGPLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.27
• 重原子数：
  30.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  77.57
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(2-(4-(1,3-benzothiazol-2-yl)phenylamino)-2-oxoethyl)-4-formyl-1,4,7-triazacyclononane 在 盐酸 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 48.0h， 以82%的产率得到1-(2-(4-(1,3-benzothiazol-2-yl)phenylamino)-2-oxoethyl)-1,4,7-triazacyclononane
  参考文献：
  名称：

  Synthesis, characterization and coordination chemistry of aminophenylbenzothiazole substituted 1,4,7-triazacyclononane macrocycles

  摘要：

  The synthesis and spectroscopic characterization of four new 2-(4-aminophenyl)benzothiazole substituted 1,4,7-triazacyclononane derivatives with and without appended pyridyl groups on the macrocycle is reported: 1-(2-(4-aminophenyl)benzothiazolyl)-2-oxoethyl)-1,4,7-triazacyclononane (L1), 1-(2-(4-aminophenyl)benzothiazolyl)-2-oxoethyl)-4-(2-pyridylmethyl)-1,4,7-triazacyclononane (L2), 1-(2-(4-N-methylaminophenyl)benzothiazolyl)-2-oxoethyl)-4-(2-pyridylmethyl)-1,4,7-triazacyclononane (L3), 1,4-bis (2-pyridylmethyl)-7-(2-(4-aminophenyl)benzothiazolyl)-2-oxoethyl)-1,4,7-triazacyclononane (L4). The ligands have been applied in the synthesis of a series of copper (II) complexes, [Cu(L1)(OH2)](ClO4)(2)center dot 0.5ACN (C1), [Cu(L3)](ClO4)(2)center dot ACN (C2) and [Cu(L4)(OH2)](ClO4)(2)center dot 0.5THF (C4) whose structures have been determined by X-ray crystallography. As commonly observed for Cu(II) complexes of 1,4,7-triazacyclononane derivatives, the geometry of the metal centre ranges from distorted square pyramidal to pseudo-octahedral. Notably, the amide carbonyl coordinates to the copper(II) centre in C1 and C2 but not in C4 where the presence of an additional pyridyl group results in an N5 coordination sphere. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.10.029
• 作为产物：
  描述：

  4-(2-苯并噻唑基)苯胺 在 水 、 三乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 100.0h， 生成 1-(2-(4-(1,3-benzothiazol-2-yl)phenylamino)-2-oxoethyl)-4-formyl-1,4,7-triazacyclononane
  参考文献：
  名称：

  Synthesis, characterization and coordination chemistry of aminophenylbenzothiazole substituted 1,4,7-triazacyclononane macrocycles

  摘要：

  The synthesis and spectroscopic characterization of four new 2-(4-aminophenyl)benzothiazole substituted 1,4,7-triazacyclononane derivatives with and without appended pyridyl groups on the macrocycle is reported: 1-(2-(4-aminophenyl)benzothiazolyl)-2-oxoethyl)-1,4,7-triazacyclononane (L1), 1-(2-(4-aminophenyl)benzothiazolyl)-2-oxoethyl)-4-(2-pyridylmethyl)-1,4,7-triazacyclononane (L2), 1-(2-(4-N-methylaminophenyl)benzothiazolyl)-2-oxoethyl)-4-(2-pyridylmethyl)-1,4,7-triazacyclononane (L3), 1,4-bis (2-pyridylmethyl)-7-(2-(4-aminophenyl)benzothiazolyl)-2-oxoethyl)-1,4,7-triazacyclononane (L4). The ligands have been applied in the synthesis of a series of copper (II) complexes, [Cu(L1)(OH2)](ClO4)(2)center dot 0.5ACN (C1), [Cu(L3)](ClO4)(2)center dot ACN (C2) and [Cu(L4)(OH2)](ClO4)(2)center dot 0.5THF (C4) whose structures have been determined by X-ray crystallography. As commonly observed for Cu(II) complexes of 1,4,7-triazacyclononane derivatives, the geometry of the metal centre ranges from distorted square pyramidal to pseudo-octahedral. Notably, the amide carbonyl coordinates to the copper(II) centre in C1 and C2 but not in C4 where the presence of an additional pyridyl group results in an N5 coordination sphere. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.10.029