3-isonicotinoyl coumarin | 1157898-57-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3-isonicotinoyl coumarin
• 英文别名: 4-Pyridyl-coumarin；3-(pyridine-4-carbonyl)chromen-2-one
• CAS: 1157898-57-1
• 化学式: C₁₅H₉NO₃
• 分子量: 251.241
• InChiKey: RNPAQYYWEBJVTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  56.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-isonicotinoyl coumarin 、 方酸 以 水 为溶剂， 反应 240.0h， 以90%的产率得到3-isonicotinoyl coumarin hydrogensquarate
  参考文献：
  名称：

  Hydrogensquarates of 3-nicotinoyl and 3-isonicotinoyl coumarin—Crystal structures and spectroscopic elucidation

  摘要：

  Two novel hydrogensquarates of 3-nicotinoyl (1) and 3-isonicotinoyl (2) coumarin have been synthesized and their structures and properties elucidated spectroscopically and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy and negative ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and electronic spectra. The IR-spectroscopic elucidation is carried out by a comparison with the characteristics of corresponding neutral 3-nicotinoyl and 3-isonicotinoyl coumarins. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2009.01.032

文献信息

• Hydrogensquarates of 3-nicotinoyl and 3-isonicotinoyl coumarin—Crystal structures and spectroscopic elucidation
  作者：B.B. Koleva、R. Nikolova、T. Kolev、H. Mayer-Figge、M. Spiteller、W.S. Sheldrick

  DOI：10.1016/j.saa.2009.01.032

  日期：2009.7

  Two novel hydrogensquarates of 3-nicotinoyl (1) and 3-isonicotinoyl (2) coumarin have been synthesized and their structures and properties elucidated spectroscopically and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy and negative ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and electronic spectra. The IR-spectroscopic elucidation is carried out by a comparison with the characteristics of corresponding neutral 3-nicotinoyl and 3-isonicotinoyl coumarins. (C) 2009 Elsevier B.V. All rights reserved.