1-methyl-2-nitro-1H-pyrrole-4-carboxylic acid | 149621-69-2

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 1-methyl-2-nitro-1H-pyrrole-4-carboxylic acid
• 英文别名: 1-Methyl-5-nitro-1H-pyrrole-3-carboxylic acid；1-methyl-5-nitropyrrole-3-carboxylic acid
• CAS: 149621-69-2
• 化学式: C₆H₆N₂O₄
• 分子量: 170.125
• InChiKey: MDUKIXLHKXTGDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  88
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-methyl-2-nitro-1H-pyrrole-4-carboxylic acid 在 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 1.0h， 生成 1-methyl-5-nitropyrrole-3-carbonyl chloride
  参考文献：
  名称：

  Synthesis of the new oligopeptide pyrrole derivative isonetropsin and its one pyrrole unit analogue

  摘要：

  We have designed and synthesized isonetropsin and its one pyrrole unit analogue in which the amine and carbonyl groups have been switched in positions 2 and 4, respectively instead of 4 and 2 positions of the natural antibiotic netropsin. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2013.01.076
• 作为产物：
  描述：

  1H-2-nitro-4-(trichloroacetyl)pyrrole 在 三(3,6-二氧杂庚基)胺 、 potassium tert-butylate 、 sodium hydroxide 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 12.0h， 生成 1-methyl-2-nitro-1H-pyrrole-4-carboxylic acid
  参考文献：
  名称：

  Synthesis of the new oligopeptide pyrrole derivative isonetropsin and its one pyrrole unit analogue

  摘要：

  We have designed and synthesized isonetropsin and its one pyrrole unit analogue in which the amine and carbonyl groups have been switched in positions 2 and 4, respectively instead of 4 and 2 positions of the natural antibiotic netropsin. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2013.01.076

文献信息

• Synthesis of the new oligopeptide pyrrole derivative isonetropsin and its one pyrrole unit analogue
  作者：Alessandra Montalbano、Barbara Parrino、Patrizia Diana、Paola Barraja、Anna Carbone、Virginia Spanò、Girolamo Cirrincione

  DOI：10.1016/j.tet.2013.01.076

  日期：2013.3

  We have designed and synthesized isonetropsin and its one pyrrole unit analogue in which the amine and carbonyl groups have been switched in positions 2 and 4, respectively instead of 4 and 2 positions of the natural antibiotic netropsin. (C) 2013 Published by Elsevier Ltd.