N-[(2,4-dinitro-5-benzimidazolylphenyl)]-4-aminobutanol | 1191406-73-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-[(2,4-dinitro-5-benzimidazolylphenyl)]-4-aminobutanol
• CAS: 1191406-73-1
• 化学式: C₁₇H₁₇N₅O₅
• 分子量: 371.352
• InChiKey: YXRNACVPZUEXFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.03
• 重原子数：
  27.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  136.36
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-[(2,4-dinitro-5-benzimidazolylphenyl)]-4-aminobutanol 在 磷酸三乙酯 、 三氯氧磷 作用下， 反应 3.0h， 生成
  参考文献：
  名称：

  Structure-functional analysis of interactions of terminal deoxynucleotidyl transferase with new non-nucleoside substrates

  摘要：

  New non-nucleoside esters of phosphoric acid containing various hydrophobic groups, namely (1) N-(2-tripticencarbonyl)-4-aminobutyl; (2) 5-phenylsubstituted N-(2,4-dinitrophenyl)-4-aminobutyl; (3) N-(4-phenylbenzoyl)- and N-(4-(N-benzylamino)benzoyl)-2-aminoethyl groups, as well as (4) diphenylmethyl and fluorenyl groups were synthesized and studied as substrates of terminal deoxynucleotidyl transferase. With the exception of the two latter derivatives, all the analogues displayed substrate properties and could incorporate into the deoxyoligonucleotide 3'-end. As it was shown in biochemical experiments and by computer modeling, a linker joining the triphosphate and hydrophobic fragments of the molecule was necessary for these compounds to display substrate properties.

  DOI：

  10.1134/s1068162009030091
• 作为产物：
  描述：

  苯并咪唑 、 N-[5-(2,4-dinitro-1-fluorophenyl)]-4-aminobutanol 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 2.0h， 以70%的产率得到N-[(2,4-dinitro-5-benzimidazolylphenyl)]-4-aminobutanol
  参考文献：
  名称：

  Structure-functional analysis of interactions of terminal deoxynucleotidyl transferase with new non-nucleoside substrates

  摘要：

  New non-nucleoside esters of phosphoric acid containing various hydrophobic groups, namely (1) N-(2-tripticencarbonyl)-4-aminobutyl; (2) 5-phenylsubstituted N-(2,4-dinitrophenyl)-4-aminobutyl; (3) N-(4-phenylbenzoyl)- and N-(4-(N-benzylamino)benzoyl)-2-aminoethyl groups, as well as (4) diphenylmethyl and fluorenyl groups were synthesized and studied as substrates of terminal deoxynucleotidyl transferase. With the exception of the two latter derivatives, all the analogues displayed substrate properties and could incorporate into the deoxyoligonucleotide 3'-end. As it was shown in biochemical experiments and by computer modeling, a linker joining the triphosphate and hydrophobic fragments of the molecule was necessary for these compounds to display substrate properties.

  DOI：

  10.1134/s1068162009030091