di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)bis(2-(4-nitrophenyl)acetate) | 1092370-23-4

• 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: di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)bis(2-(4-nitrophenyl)acetate)
• CAS: 1092370-23-4
• 化学式: C₃₀H₄₁N₅O₈
• 分子量: 599.684
• InChiKey: ZUCIXUQHMUTHNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.18
• 重原子数：
  43.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  157.39
• 氢给体数：
  1.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  溴乙酸叔丁酯 、 di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)bis(2-(4-nitrophenyl)acetate) 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  NODAPA-OH and NODAPA-(NCS)n: Synthesis, 68Ga-radiolabelling and in vitro characterisation of novel versatile bifunctional chelators for molecular imaging

  摘要：

  This report concerns synthesis, (68)Ga-radiolabelling and stability data of 1,4,7-triazacyclononane-1,4-diacetic acid-7-p-isothio-cyanatophenyl-acetic acid (NODAPA-NCS), 1,4,7-triazacyclononane-1-acetic acid-4,7-di-p-isothiocyanatophenyl-acetic acid (NODAPA-(NCS) 2) and 1,4,7-triazacyclononane-1,4-diacetic acid-7-p-hydroxyphenyl-acetic acid (NODAPA-OH), versatile bifunctional chelators with potential for molecular imaging. Protein binding and exemplified conjugation are also reported. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.054
• 作为产物：
  描述：

  bromo-(4-nitrophenyl)acetic acid tert-butyl ester 、 1,4,7-三氮杂环壬烷 在 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 72.0h， 生成 di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)bis(2-(4-nitrophenyl)acetate)
  参考文献：
  名称：

  NODAPA-OH and NODAPA-(NCS)n: Synthesis, 68Ga-radiolabelling and in vitro characterisation of novel versatile bifunctional chelators for molecular imaging

  摘要：

  This report concerns synthesis, (68)Ga-radiolabelling and stability data of 1,4,7-triazacyclononane-1,4-diacetic acid-7-p-isothio-cyanatophenyl-acetic acid (NODAPA-NCS), 1,4,7-triazacyclononane-1-acetic acid-4,7-di-p-isothiocyanatophenyl-acetic acid (NODAPA-(NCS) 2) and 1,4,7-triazacyclononane-1,4-diacetic acid-7-p-hydroxyphenyl-acetic acid (NODAPA-OH), versatile bifunctional chelators with potential for molecular imaging. Protein binding and exemplified conjugation are also reported. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.054