1-(2-乙基-氮杂-15-冠-5)-4,7,10-三(乙酸)-1,4,7,10-四氮杂环十二烷 | 754187-95-6

• 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
• 中文名称: 1-(2-乙基-氮杂-15-冠-5)-4,7,10-三(乙酸)-1,4,7,10-四氮杂环十二烷
• 英文名称: 1-(2-ethyl-aza-15-crown-5)-4,7,10-tris(acetic acid)-1,4,7,10-tetraazacyclododecane
• 英文别名: 1-(2-ethylaza-15-crown-5)-4,7,10-tris(acetic acid)-1,4,7,10-tetraazacyclododecane；2-[4,7-Bis(carboxymethyl)-10-[2-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 754187-95-6
• 化学式: C₂₆H₄₉N₅O₁₀
• 分子量: 591.703
• InChiKey: SCUAKFBNJMYZOK-UHFFFAOYSA-N

物化性质

• 沸点：
  783.3±60.0 °C(Predicted)
• 密度：
  1.163±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -8.7
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  165
• 氢给体数：
  3
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  gadolinium carbonate 、 水 、 1-(2-乙基-氮杂-15-冠-5)-4,7,10-三(乙酸)-1,4,7,10-四氮杂环十二烷 反应 5.0h， 以92%的产率得到2-[4,7-Bis(carboxylatomethyl)-10-[2-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+);dihydrate
  参考文献：
  名称：

  Paramagnetic complexes with pendant crown compounds showing improved targeting-specificity as MRI contrast agents

  摘要：

  功能化了冠化合物的潜在磁共振成像（MRI）对比剂已经合成，并显示出对肾脏和肝脏的靶向特异性，以及优异的水溶性、高MR强度增强效率、长期滞留寿命、低剂量需求、低细胞毒性和延长排泄速率。

  公开号：

  US20060057071A1
• 作为产物：
  描述：

  N-chloroacetyl-aza-15-crown-5 在 硼烷四氢呋喃络合物 、 sodium carbonate 、 potassium carbonate 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 30.0h， 生成 1-(2-乙基-氮杂-15-冠-5)-4,7,10-三(乙酸)-1,4,7,10-四氮杂环十二烷
  参考文献：
  名称：

  Luminescent heptadentate Tb3+ complex with pendant aza-15-crown-5 showing recognition of lactate and salicylate in aqueous solution

  摘要：

  The coordinatedly unsaturated neutral complex TbL1 that possesses two labile metal-bound water Molecules provides linear response to lactate in the range of 0-3.0 mM at the simulated extracellular background with the variations of Tb luminescence lifetime as output: the maximal amplification of the luminescence intensity of TbL1 reaches a factor of 135 upon titration with aromatic antenna salicylate in the physiological pH window. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.06.063

文献信息

• Luminescent heptadentate Tb3+ complex with pendant aza-15-crown-5 showing recognition of lactate and salicylate in aqueous solution
  作者：Cong Li、Wing-Tak Wong

  DOI：10.1016/j.tetlet.2004.06.063

  日期：2004.7

  The coordinatedly unsaturated neutral complex TbL1 that possesses two labile metal-bound water Molecules provides linear response to lactate in the range of 0-3.0 mM at the simulated extracellular background with the variations of Tb luminescence lifetime as output: the maximal amplification of the luminescence intensity of TbL1 reaches a factor of 135 upon titration with aromatic antenna salicylate in the physiological pH window. (C) 2004 Elsevier Ltd. All rights reserved.
• Paramagnetic complexes with pendant crown compounds showing improved targeting-specificity as MRI contrast agents
  申请人：Wong Wing-Tak

  公开号：US20060057071A1

  公开（公告）日：2006-03-16

  Potential magnetic resonance imaging (MRI) contrast agents that are functionalized with crown compounds have been synthesized, and show target-specificity to the kidney and liver, along with excellent water solubility, high MR intensity enhancement efficiency, long resident lifetime, low dosage requirement, low cytotoxicity and prolonged excretion rate.

  功能化了冠化合物的潜在磁共振成像（MRI）对比剂已经合成，并显示出对肾脏和肝脏的靶向特异性，以及优异的水溶性、高MR强度增强效率、长期滞留寿命、低剂量需求、低细胞毒性和延长排泄速率。