[(2-{3-[2-(bis-carboxymethyl-amino)-ethylcarbamoyl]-5-nitro-benzoylamino}-ethyl)-carboxymethyl-amino]-acetic acid | 925416-16-6

• 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-{3-[2-(bis-carboxymethyl-amino)-ethylcarbamoyl]-5-nitro-benzoylamino}-ethyl)-carboxymethyl-amino]-acetic acid
• CAS: 925416-16-6
• 化学式: C₂₀H₂₅N₅O₁₂
• 分子量: 527.445
• InChiKey: FSOJSAXNARQWLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.0
• 重原子数：
  37.0
• 可旋转键数：
  17.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  257.02
• 氢给体数：
  6.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  [(2-{3-[2-(bis-carboxymethyl-amino)-ethylcarbamoyl]-5-nitro-benzoylamino}-ethyl)-carboxymethyl-amino]-acetic acid 在 亚磷酸 、 三氯化磷 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以82%的产率得到
  参考文献：
  名称：

  Synthesis, characterization, and in vivo skeletal localization of a new 99mTc-based multidentate phosphonate chelate: 5-Amino-1,3-bis(ethylamine-(N,N dimethyl diphosphonic acid) acetamido) benzene

  摘要：

  The tetraphosphonate ligand, 5-amino-1,3-bis(ethylamine-(NN-dimethyl diphosphonic acid) acetamido) benzene (IPTMP) used in the present study was prepared from 5-nitroisophthalate dimethylester to label with radionuclide for targeted diagnosis and therapy. The synthesized multidentate phosphonate ligand was characterized on the basis of spectroscopic techniques, which exhibited good metal ion control properties when complexed to 99mTe with high in vitro and in vivo stability. Excellent quality bone images of rabbit were imaged showing rapid clearance of background activity and visualization of skeleton at 1h. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.10.005
• 作为产物：
  描述：

  5-硝基间苯二甲酸二甲酯 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 24.0h， 生成 [(2-{3-[2-(bis-carboxymethyl-amino)-ethylcarbamoyl]-5-nitro-benzoylamino}-ethyl)-carboxymethyl-amino]-acetic acid
  参考文献：
  名称：

  Synthesis, characterization, and in vivo skeletal localization of a new 99mTc-based multidentate phosphonate chelate: 5-Amino-1,3-bis(ethylamine-(N,N dimethyl diphosphonic acid) acetamido) benzene

  摘要：

  The tetraphosphonate ligand, 5-amino-1,3-bis(ethylamine-(NN-dimethyl diphosphonic acid) acetamido) benzene (IPTMP) used in the present study was prepared from 5-nitroisophthalate dimethylester to label with radionuclide for targeted diagnosis and therapy. The synthesized multidentate phosphonate ligand was characterized on the basis of spectroscopic techniques, which exhibited good metal ion control properties when complexed to 99mTe with high in vitro and in vivo stability. Excellent quality bone images of rabbit were imaged showing rapid clearance of background activity and visualization of skeleton at 1h. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.10.005