{[2-(4,7-bis-tert-butoxycarbonylmethyl-[1,4,7]triazonan-1-yl)ethyl]carboxymethylamino}acetic acid | 1041706-14-2

• 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-tert-butoxycarbonylmethyl-[1,4,7]triazonan-1-yl)ethyl]carboxymethylamino}acetic acid
• CAS: 1041706-14-2
• 化学式: C₂₄H₄₄N₄O₈
• 分子量: 516.635
• InChiKey: GMVDMNBLNFYQNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.06
• 重原子数：
  36.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  140.16
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  {[2-(4,7-bis-tert-butoxycarbonylmethyl-[1,4,7]triazonan-1-yl)ethyl]carboxymethylamino}acetic acid 在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 12.0h， 生成 [2-(4,7-biscarboxymethyl[1,4,7]triazacyclonona-1-ylethyl)carbonyl-methylamino]acetic acid
  参考文献：
  名称：

  Efficient synthesis and evaluation of bimodal ligand NETA

  摘要：

  The efficient and short synthetic route to the structurally novel bimodal ligand NETA for antibody-targeted radiation therapy (radioimmunotherapy, RIT) of cancer was developed. The structure of NETA was determined by X-ray crystallography. The arsenazo-based UV spectroscopic complexation kinetics data suggest that NETA is a promising chelator for use in RIT applications of (212)Bi, (213)Bi, and (177)Lu. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.03.084
• 作为产物：
  描述：

  tert-butyl {4-[2-(bis-benzyloxycarbonylmethyl-amino)ethyl]-7-tert-butoxycarbonylmethyl [1,4,7]triazonan-1-yl}acetate 在 10% Pd/C 、 氢气 作用下， 以 乙醇 为溶剂， 20.0 ℃ 、137.9 kPa 条件下， 反应 14.0h， 以96%的产率得到{[2-(4,7-bis-tert-butoxycarbonylmethyl-[1,4,7]triazonan-1-yl)ethyl]carboxymethylamino}acetic acid
  参考文献：
  名称：

  Efficient synthesis and evaluation of bimodal ligand NETA

  摘要：

  The efficient and short synthetic route to the structurally novel bimodal ligand NETA for antibody-targeted radiation therapy (radioimmunotherapy, RIT) of cancer was developed. The structure of NETA was determined by X-ray crystallography. The arsenazo-based UV spectroscopic complexation kinetics data suggest that NETA is a promising chelator for use in RIT applications of (212)Bi, (213)Bi, and (177)Lu. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.03.084