1-(2-Ethyl-hexyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylic acid dimethyl ester | 181262-97-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-(2-Ethyl-hexyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylic acid dimethyl ester
• CAS: 181262-97-5
• 化学式: C₁₈H₂₉NO₄
• 分子量: 323.433
• InChiKey: MAKIARZAZLJYTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.89
• 重原子数：
  23.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  57.53
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(2-Ethyl-hexyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylic acid dimethyl ester 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 四氯化碳 为溶剂， 反应 0.42h， 以89%的产率得到2,5-Bis-bromomethyl-1-(2-ethyl-hexyl)-1H-pyrrole-3,4-dicarboxylic acid dimethyl ester
  参考文献：
  名称：

  Synthesis of heterocycles containing two cytosine or two guanine base-pairing sites. Novel tectons for self-assembly

  摘要：

  The synthesis of 1 and 2 is described, as is the X-ray structure of 1. Tecton 1 contains two DAA hydrogen bonding sites (cytosine-like), while 2 contains two DDA sites (guanosine-like). Tectons 1 and 2 were designed to self-assemble into a helical superstructure. Self-recognition of 1 occurs in the solid state with a novel inclusion of dimethylacetamide solvent. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00103-4
• 作为产物：
  描述：

  2-乙基己胺 、 2,3-二乙酰基丁二酸二甲基酯 在 溶剂黄146 作用下， 反应 24.0h， 以97%的产率得到1-(2-Ethyl-hexyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylic acid dimethyl ester
  参考文献：
  名称：

  Synthesis of heterocycles containing two cytosine or two guanine base-pairing sites. Novel tectons for self-assembly

  摘要：

  The synthesis of 1 and 2 is described, as is the X-ray structure of 1. Tecton 1 contains two DAA hydrogen bonding sites (cytosine-like), while 2 contains two DDA sites (guanosine-like). Tectons 1 and 2 were designed to self-assemble into a helical superstructure. Self-recognition of 1 occurs in the solid state with a novel inclusion of dimethylacetamide solvent. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00103-4

文献信息

• Synthesis of heterocycles containing two cytosine or two guanine base-pairing sites. Novel tectons for self-assembly
  作者：Paul M. Petersen、Weiming Wu、Edward E. Fenlon、Sungho Kim、Steven C. Zimmerman

  DOI：10.1016/0968-0896(96)00103-4

  日期：1996.7

  The synthesis of 1 and 2 is described, as is the X-ray structure of 1. Tecton 1 contains two DAA hydrogen bonding sites (cytosine-like), while 2 contains two DDA sites (guanosine-like). Tectons 1 and 2 were designed to self-assemble into a helical superstructure. Self-recognition of 1 occurs in the solid state with a novel inclusion of dimethylacetamide solvent. Copyright (C) 1996 Elsevier Science Ltd