6-(p-carbethoxybenzyl)-3,3,10,10-tetramethyl-1,2-dithia-5,8-diazacyclodecane | 300765-97-3

• 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: 6-(p-carbethoxybenzyl)-3,3,10,10-tetramethyl-1,2-dithia-5,8-diazacyclodecane
• CAS: 300765-97-3
• 化学式: C₂₀H₃₂N₂O₂S₂
• 分子量: 396.618
• InChiKey: ZUCASALOAPIKCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  50.36
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  6-(p-carbethoxybenzyl)-3,3,10,10-tetramethyl-1,2-dithia-5,8-diazacyclodecane 在 potassium tert-butylate 、 水 、 potassium carbonate 、 potassium iodide 作用下， 以 乙醚 为溶剂， 反应 46.0h， 生成 6-(p-carboxybenzyl)-3,3,10,10-tetramethyl-1,2-dithia-5,8-diazacyclodecane-N,N'-diacetic acid
  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：

  6-(p-carbethoxybenzyl)-3,3,10,10-tetramethyl-1,2-dithia-5,8-diazacyclodeca-4,8-diene 在 盐酸 、 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以62%的产率得到6-(p-carbethoxybenzyl)-3,3,10,10-tetramethyl-1,2-dithia-5,8-diazacyclodecane
  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