1-(p-carbethoxybenzyl)-N,N'-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]ethylenediamine | 300765-91-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(p-carbethoxybenzyl)-N,N'-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]ethylenediamine
• CAS: 300765-91-7
• 化学式: C₃₆H₅₀N₂O₄S₂
• 分子量: 638.936
• InChiKey: QWZFHWRYJXWLBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.39
• 重原子数：
  44.0
• 可旋转键数：
  19.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  68.82
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  1-(p-carbethoxybenzyl)-N,N'-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]ethylenediamine 在 2,6-二甲基吡啶 、 氢氧化钾 、 水 作用下， 以 乙二醇二甲醚 为溶剂， 反应 25.0h， 生成 1-(p-carboxybenzyl)-N,N'-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]ethylenediamine-N,N'-diacetic acid di-t-butyl ester
  参考文献：
  名称：

  Synthesis of a New Diaminodithiol Bifunctional Chelator for Radiolabeling Biomolecules with Indium(III)

  摘要：

  The synthesis of a new bifunctional ligand 1-(p-carboxybenzyl)-N,N'-bis-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]-ethylenediamine-N,N'-diacetic acid, di-t-butyl ester (1, nbi6ss) is described. It consists of a carboxybenzyl group substituted on a carbon atom of the ethylenediamine moiety of a hexadentate ligand, which has been found to have a very high affinity for In(III). The gem-dimethylthiol groups and the carboxylic acid groups of the ligand were protected by groups that can be removed under mild conditions after conjugation to a peptide or protein. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00424-5
• 作为产物：
  描述：

  4-(3-Amino-2-benzoylamino-propyl)-benzoic acid methyl ester 在 盐酸 、 sodium ethanolate 、 sodium cyanoborohydride 作用下， 以 甲醇 、 四氯化碳 、 乙醇 为溶剂， 反应 65.67h， 生成 1-(p-carbethoxybenzyl)-N,N'-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]ethylenediamine
  参考文献：
  名称：

  Synthesis of a New Diaminodithiol Bifunctional Chelator for Radiolabeling Biomolecules with Indium(III)

  摘要：

  The synthesis of a new bifunctional ligand 1-(p-carboxybenzyl)-N,N'-bis-[1,1-dimethyl-1-(p-methoxybenzylthio)ethyl]-ethylenediamine-N,N'-diacetic acid, di-t-butyl ester (1, nbi6ss) is described. It consists of a carboxybenzyl group substituted on a carbon atom of the ethylenediamine moiety of a hexadentate ligand, which has been found to have a very high affinity for In(III). The gem-dimethylthiol groups and the carboxylic acid groups of the ligand were protected by groups that can be removed under mild conditions after conjugation to a peptide or protein. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00424-5