([1,4-bis-carboxymethyl-6-(2-hydroxyethyl)-[1,4]diazepam-6-yl]carboxymethylamino)acetic acid | 1173767-04-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ([1,4-bis-carboxymethyl-6-(2-hydroxyethyl)-[1,4]diazepam-6-yl]carboxymethylamino)acetic acid
• 英文别名: 2-[6-[Bis(carboxymethyl)amino]-4-(carboxymethyl)-6-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid
• CAS: 1173767-04-8
• 化学式: C₁₅H₂₅N₃O₉
• 分子量: 391.378
• InChiKey: UOOFTMYPYSJJKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8.8
• 重原子数：
  27
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  179
• 氢给体数：
  5
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  europium(III) chloride hexahydrate 、 ([1,4-bis-carboxymethyl-6-(2-hydroxyethyl)-[1,4]diazepam-6-yl]carboxymethylamino)acetic acid 以 水 为溶剂， 以66%的产率得到Na[Eu(H2O)2(([1,4-bis-carboxymethyl-6-(2-hydroxyethyl)-[1,4]diazepam-6-yl]carboxymethylamino)acetic acid)]
  参考文献：
  名称：

  Syntheses and crystal structures of gadolinium and europium complexes of AAZTA analogues

  摘要：

  Modified 6-amino-6-methylperhydro-1,4-diazepinetetraacetic acid (AAZTA) ligands with a hydroxyl arm have been synthesized and characterized. The crystal structures of its lanthanide complexes, determined by single crystal X-ray crystallography, show centrosymmetric nonacoordinated dimeric M2L2 forms where one carboxylate group from each ligand forms a bridge between two metal centers. Each metal center is coordinated with one inner sphere water molecule. The hydroxyl arm does not interfere in the coordination environment of the metal and therefore acts as a good anchor for attaching other functional motifs. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.03.005