| 1415975-41-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• CAS: 1415975-41-5
• 化学式: C₆H₇N₃O*C₉H₈O₃
• 分子量: 301.302
• InChiKey: FQCYKUIYZQOMBH-ZIKNSQGESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.18
• 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：
  125.54
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  异烟肼 、 4-香豆酸 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Structural, spectroscopic (FT-IR, FT-Raman) and theoretical studies of the 1:1 cocrystal of isoniazid with p-coumaric acid

  摘要：

  The 1:1 cocrystal of isoniazid (INH) with p-coumaric acid (pCA) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic P2(1)/n space group having four molecules in the asymmetric unit. The cocrystal has been characterized by single crystal X-ray analysis, FTIR, FT Raman and OFT calculations. The crystal structure was stabilized by O-H-phenol center dot center dot center dot N-pyridine, N-H center dot center dot center dot O=C, COON center dot center dot center dot N-H and C-H center dot center dot center dot O hydrogen bonding interactions. The geometry optimized structure of the cocrystal at the B3LYP/6-31G(d,p) level of theory has been used to calculate the vibrational frequencies. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.10.029