2-[4,7-Bis(carboxymethyl)-2,5,8-trioxo-1,4,7-triazonan-1-yl]acetic acid | 693827-74-6

• 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: 2-[4,7-Bis(carboxymethyl)-2,5,8-trioxo-1,4,7-triazonan-1-yl]acetic acid
• CAS: 693827-74-6
• 化学式: C₁₂H₁₅N₃O₉
• 分子量: 345.266
• InChiKey: HZLBICXVWLKKFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.6
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  173
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  bis(2-benzyloxyethyl)amine 、 2-[4,7-Bis(carboxymethyl)-2,5,8-trioxo-1,4,7-triazonan-1-yl]acetic acid 在 4-(4,6-二甲氧基三嗪-2-基)-4-甲基吗啉盐酸盐 作用下， 以 乙醇 、 水 为溶剂， 以36%的产率得到N,N-Bis-(2-benzyloxy-ethyl)-2-(4,7-bis-{[bis-(2-benzyloxy-ethyl)-carbamoyl]-methyl}-2,5,8-trioxo-[1,4,7]triazonan-1-yl)-acetamide
  参考文献：
  名称：

  Synthesis of N-substituted cyclic triglycines and their response to metal ions

  摘要：

  N,N',N"-Trisubstituted-cyclo-triglycines were synthesized. The major conformation of these compounds has C-3 symmetry, and the carbonyl groups and substituents on the nitrogen are inclined in the same direction. Their response to various metal ions was estimated by constructing ion-selective electrodes. Two of them responded selectively to Ca2+ over other cations, demonstrating that N,N',N"trisubstituted- cyclo-triglycines provide a new scaffold to act as host molecules. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.10.214
• 作为产物：
  描述：

  [Allyl-(2-{allyl-[2-(allyl-tert-butoxycarbonyl-amino)-acetyl]-amino}-acetyl)-amino]-acetic acid ethyl ester 在 ruthenium trichloride 、 sodium hydroxide 、 sodium periodate 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 水 、 乙腈 为溶剂， 生成 2-[4,7-Bis(carboxymethyl)-2,5,8-trioxo-1,4,7-triazonan-1-yl]acetic acid
  参考文献：
  名称：

  Synthesis of N-substituted cyclic triglycines and their response to metal ions

  摘要：

  N,N',N"-Trisubstituted-cyclo-triglycines were synthesized. The major conformation of these compounds has C-3 symmetry, and the carbonyl groups and substituents on the nitrogen are inclined in the same direction. Their response to various metal ions was estimated by constructing ion-selective electrodes. Two of them responded selectively to Ca2+ over other cations, demonstrating that N,N',N"trisubstituted- cyclo-triglycines provide a new scaffold to act as host molecules. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.10.214