| 1341574-45-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 1341574-45-5
• 化学式: C₆H₆N₂O*C₇H₅NO₄*H₂O
• 分子量: 307.263
• InChiKey: VELOUDCSBVQTEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  174.97
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  吡啶-2,6-二甲酸 、 烟酰胺 在 水 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Supramolecular Synthons and Hydrates in Stabilization of Multicomponent Crystals of Nicotinamide and Isonicotinamide with N-Containing Aromatic Dicarboxylic Acids

  摘要：

  Multicomponent crystals (either cocrystal or salt) of nicotinamide (nicotinic add amide) and isonicotinamide with various nitrogen heterocycle-containing aromatic dicarboxylic adds, namely, 3,5-pyrazole dicarboxylic add (pzdca), dipicolinic add (dpa), and quinolinic acid (qna), have been synthesized and characterized by single-crystal diffraction and thermal studies. The nicotinamide (nic) and isonicotinamide (isonic) cocrystals with 3,5-pyrazole dicarboxylic add (1 and 2, respectively) possess four different heteromeric supramolecular synthons in each cocrystal, which is rare. The nicotinamide dipicolinic add cocrystal, 3, showed formation of water-bridged assembly, whereas isonicotinamide-dipicolinic add cocrystal, 4, led to a six-component assembly through the isolated solvent water molecules occupying the interstitial positions. The salt formed from quinolinic add with nicotinamide 5 has a hydrogen-bonded ID water chain in its crystal lattice, whereas quinolinic add with isonicotinamide resulted in formation of 6 with 2D sheets of multiple heterosynthons. Thermal studies show evaporation of various water molecules with a trend that has relevance to their hydrogen-bonding environment in the multicomponent crystal.

  DOI：

  10.1021/cg201096c