2,6-bis(3-ethylbenzoate-carbomyl)pyridine | 333413-16-4

• 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: 2,6-bis(3-ethylbenzoate-carbomyl)pyridine
• 英文别名: Ethyl 3-[[6-[(3-ethoxycarbonylphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoate
• CAS: 333413-16-4
• 化学式: C₂₅H₂₃N₃O₆
• 分子量: 461.474
• InChiKey: MYGYJWDEBFQBPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  34
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  124
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  cobalt (II) perchlorate hexahydrate 、 2,6-bis(3-ethylbenzoate-carbomyl)pyridine 在 sodium hydride 、 氧气 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.03h， 以50%的产率得到
  参考文献：
  名称：

  Cobalt Complexes Appended with para- and meta-Arylcarboxylic Acids: Influence of Cation, Solvent, and Symmetry on Hydrogen-Bonded Assemblies

  摘要：

  The present work shows the syntheses, structures, and hydrogen-bonding-based self-assembly of Co3+ coordination complexes containing appended arylcarboxylic acid groups. The carboxylic acid groups are present at either the para or the meta position of the appended arene ring. Every Co3+ coordination complex offers both hydrogen-bond donors (in O-H groups of atylcarboxylic acid) and acceptors (in C=O-amide groups as well as C=O-acid of arylcarboxylic acid) in a single molecule. As a consequence, all molecules self-assemble in a highly complementary and unique structural fashion via an array of inter- and intramolecular hydrogen bonding. The position of carboxylic acid, presence of cation, type of cation, and solvent of crystallization has significantly affected/altered the self-assembly process of complementary functional groups.

  DOI：

  10.1021/cg3011629
• 作为产物：
  描述：

  3-氨基苯甲酸乙酯 、 吡啶-2,6-二甲酸 在 亚磷酸三苯酯 作用下， 以 吡啶 为溶剂， 反应 4.67h， 以89%的产率得到2,6-bis(3-ethylbenzoate-carbomyl)pyridine
  参考文献：
  名称：

  Cobalt Complexes Appended with para- and meta-Arylcarboxylic Acids: Influence of Cation, Solvent, and Symmetry on Hydrogen-Bonded Assemblies

  摘要：

  The present work shows the syntheses, structures, and hydrogen-bonding-based self-assembly of Co3+ coordination complexes containing appended arylcarboxylic acid groups. The carboxylic acid groups are present at either the para or the meta position of the appended arene ring. Every Co3+ coordination complex offers both hydrogen-bond donors (in O-H groups of atylcarboxylic acid) and acceptors (in C=O-amide groups as well as C=O-acid of arylcarboxylic acid) in a single molecule. As a consequence, all molecules self-assemble in a highly complementary and unique structural fashion via an array of inter- and intramolecular hydrogen bonding. The position of carboxylic acid, presence of cation, type of cation, and solvent of crystallization has significantly affected/altered the self-assembly process of complementary functional groups.

  DOI：

  10.1021/cg3011629

文献信息

• Cobalt Complexes Appended with <i>para</i>- and <i>meta</i>-Arylcarboxylic Acids: Influence of Cation, Solvent, and Symmetry on Hydrogen-Bonded Assemblies
  作者：Girijesh Kumar、Himanshu Aggarwal、Rajeev Gupta

  DOI：10.1021/cg3011629

  日期：2013.1.2

  The present work shows the syntheses, structures, and hydrogen-bonding-based self-assembly of Co3+ coordination complexes containing appended arylcarboxylic acid groups. The carboxylic acid groups are present at either the para or the meta position of the appended arene ring. Every Co3+ coordination complex offers both hydrogen-bond donors (in O-H groups of atylcarboxylic acid) and acceptors (in C=O-amide groups as well as C=O-acid of arylcarboxylic acid) in a single molecule. As a consequence, all molecules self-assemble in a highly complementary and unique structural fashion via an array of inter- and intramolecular hydrogen bonding. The position of carboxylic acid, presence of cation, type of cation, and solvent of crystallization has significantly affected/altered the self-assembly process of complementary functional groups.