甲基4-乙酰氨基-1-甲基-1H-吡咯-2-羧酸酯 | 175614-03-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 甲基4-乙酰氨基-1-甲基-1H-吡咯-2-羧酸酯
• 英文名称: 4-Acetylamino-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
• 英文别名: Methyl 4-acetamido-1-methyl-1H-pyrrole-2-carboxylate；methyl 4-acetamido-1-methylpyrrole-2-carboxylate
• CAS: 175614-03-6
• 化学式: C₉H₁₂N₂O₃
• 分子量: 196.206
• InChiKey: URURSLISSFFAMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  60.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  甲基4-乙酰氨基-1-甲基-1H-吡咯-2-羧酸酯 在 sodium hydroxide 、 水 作用下， 以 甲醇 为溶剂， 以84%的产率得到4-乙酰氨基-1-甲基吡咯-2-羧酸
  参考文献：
  名称：

  Sequence-Specific DNA Alkylation by Hybrid Molecules between Segment A of Duocarmycin A and Pyrrole/Imidazole Diamide

  摘要：

  In the absence of distamycin A (Dist), hybrids 1 (X=N, CH) selectively alkylate the 3' end of adenine in AT-rich DNA sequences. However, these hybrids can form a heterodimer with Dist to alkylate G residues of predetermined DNA sequences efficiently and with high selectivity.

  DOI：

  10.1002/(sici)1521-3773(19990301)38:5<650::aid-anie650>3.0.co;2-o
• 作为产物：
  描述：

  乙酸酐 、 methyl 4-amino-1-methyl-pyrrole-2-carboxylate hydrochloride 在 吡啶 、 N,N-二异丙基乙胺 作用下， 以91%的产率得到甲基4-乙酰氨基-1-甲基-1H-吡咯-2-羧酸酯
  参考文献：
  名称：

  Sequence-Specific DNA Alkylation by Hybrid Molecules between Segment A of Duocarmycin A and Pyrrole/Imidazole Diamide

  摘要：

  In the absence of distamycin A (Dist), hybrids 1 (X=N, CH) selectively alkylate the 3' end of adenine in AT-rich DNA sequences. However, these hybrids can form a heterodimer with Dist to alkylate G residues of predetermined DNA sequences efficiently and with high selectivity.

  DOI：

  10.1002/(sici)1521-3773(19990301)38:5<650::aid-anie650>3.0.co;2-o

文献信息

• Sequence-Specific DNA Alkylation by Hybrid Molecules between Segment A of Duocarmycin A and Pyrrole/Imidazole Diamide
  作者：Zhi-Fu Tao、Tsuyoshi Fujiwara、Isao Saito、Hiroshi Sugiyama

  DOI：10.1002/(sici)1521-3773(19990301)38:5<650::aid-anie650>3.0.co;2-o

  日期：1999.3.1

  In the absence of distamycin A (Dist), hybrids 1 (X=N, CH) selectively alkylate the 3' end of adenine in AT-rich DNA sequences. However, these hybrids can form a heterodimer with Dist to alkylate G residues of predetermined DNA sequences efficiently and with high selectivity.