2-benzyl-5-nitroisoquinolinium | 52166-52-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-benzyl-5-nitroisoquinolinium
• 英文别名: N-Benzyl-5-nitroisoquinolinium-Kation；2-(Benzyl)5-nitroisochinoliniumion；Isoquinolinium, 5-nitro-2-(phenylmethyl)-；2-benzyl-5-nitroisoquinolin-2-ium
• CAS: 52166-52-6
• 化学式: C₁₆H₁₃N₂O₂
• 分子量: 265.291
• InChiKey: VAZPDZMZUJEZME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-benzyl-5-nitroisoquinolinium 在 potassium hexacyanoferrate(III) 作用下， 以 水 、 乙腈 为溶剂， 生成 2-benzyl-5-nitroisoquinolin-1(2H)-one
  参考文献：
  名称：

  Kinetics of the oxidation of isoquinolinium cations by ferricyanide ion

  摘要：

  DOI：

  10.1021/jo00361a024

文献信息

• Bicycloheteroaryl compounds as P2X7 modulators and uses thereof
  申请人：Kelly G. Michael

  公开号：US20070197565A1

  公开（公告）日：2007-08-23

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  本文披露了具有以下式子的双环杂芳基化合物：这些化合物可以制备为药物组合物，并且可以用于哺乳动物，包括人类的预防和治疗多种疾病，例如但不限于疼痛，炎症，创伤等。
• Hydride, Hydrogen, Proton, and Electron Affinities of Imines and Their Reaction Intermediates in Acetonitrile and Construction of Thermodynamic Characteristic Graphs (TCGs) of Imines as a “Molecule ID Card”
  作者：Xiao-Qing Zhu、Qiao-Yun Liu、Qiang Chen、Lian-Rui Mei

  DOI：10.1021/jo902332n

  日期：2010.2.5

  A series of 61 imines with various typical structures were synthesized, and the thermodynamic affinities (defined as enthalpy changes or redox potentials in this work) of the imines to abstract hydride anions, hydrogen atoms, and electrons, the thermodynamic affinities of the radical anions of the imines to abstract hydrogen atoms and protons, and the thermodynamic affinities of the hydrogen adducts of the imines to abstract electrons in acetonitrile were determined by using titration calorimetry and electrochemical methods. The pure heterolytic and homolytic dissociation energies of the C = N pi-bond in the imines were estimated. The polarity of the C = N double bond in the imines was examined using a linear free-energy relationship. The idea of a thermodynamic characteristic graph (TCG) of imines as an efficient "Molecule ID Card" was introduced. The TCG can be used to quantitatively diagnose and predict the characteristic chemical properties of imines and their various reaction intermediates as well as the reduction mechanism of the imines. The information disclosed in this work could not only supply a gap of thermodynamics for the chemistry of imines but also strongly promote the fast development of the applications of imines.
• US7402596B2
  申请人：——

  公开号：US7402596B2

  公开（公告）日：2008-07-22
• Kinetics of the oxidation of isoquinolinium cations by ferricyanide ion
  作者：John W. Bunting、Dimitrios Stefanidis

  DOI：10.1021/jo00361a024

  日期：1986.5