2-Hydroxypropane-1,2,3-tricarboxylic acid;2-methylquinoline | 1380612-70-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-Hydroxypropane-1,2,3-tricarboxylic acid;2-methylquinoline
• CAS: 1380612-70-3
• 化学式: C₆H₈O₇*C₁₀H₉N
• 分子量: 335.313
• InChiKey: QIAGXRFNIIWGGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.29
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  145.02
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-甲基喹啉 、 柠檬酸 以 甲醇 、 乙醇 为溶剂， 以80.52%的产率得到2-Hydroxypropane-1,2,3-tricarboxylic acid;2-methylquinoline
  参考文献：
  名称：

  Hydrogen bonded supramolecular framework in organic acid–base adducts: Crystal structures of five cocrystals/salts assembled from 2-methylquinoline with monocarboxylic acid, dicarboxylic acid, and tricarboxylic acid

  摘要：

  Studies concentrating on noncovalent weak interactions between the organic base of 2-methylquinoline, and carboxylic acid derivatives have led to an increased understanding of the role 2-methylquinoline has in binding with carboxylic acid derivatives. Here anhydrous and hydrous multicomponent organic acidbase adducts of 2-methylquinoline have been prepared with carboxylic acids that ranged from monocarboxylic acid to tricarboxylic acid such as 3,5-dinitrobenzoic acid, 3-hydroxy-2-naphthoic acid, oxalic acid, fumaric acid, and citric acid.The five crystalline complexes were characterized by X-ray diffraction analysis, IR, mp, and elemental analysis. These structures adopted homo or heterosupramolecular synthons or both. Analysis of the crystal packing of 1-5 suggests that there are N-H center dot center dot center dot O, O-H center dot center dot center dot N, and O-H center dot center dot center dot O hydrogen bonds (charge assisted or neutral) between acid and base components in the studied compounds. Except the classical hydrogen bonding interactions, the secondary propagating interactions also play an important role in structure extension. These weak interactions are responsible for the formation of 1D-3D frameworks. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.02.048