环氧乙烷甲酰胺，3-苯基-，(2R，3S)-(9CI) | 46271-32-3

• 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
• 中文名称: 环氧乙烷甲酰胺，3-苯基-，(2R，3S)-(9CI)
• 英文名称: 2-methyl-5-nitroisoquinolinium
• 英文别名: 2-methyl-5-nitroisoquinolinium cation；2-Methyl-5-nitroisochinolinium；N-Methyl-5-nitroisochinolin-Kation；Isoquinolinium, 2-methyl-5-nitro-；2-methyl-5-nitroisoquinolin-2-ium
• CAS: 46271-32-3
• 化学式: C₁₀H₉N₂O₂
• 分子量: 189.194
• InChiKey: MVPVBUVFNRTMPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933499090

反应信息

• 作为反应物：
  描述：

  环氧乙烷甲酰胺，3-苯基-，(2R，3S)-(9CI) 在 potassium hexacyanoferrate(III) 作用下， 以 水 、 乙腈 为溶剂， 生成 2-甲基-5-硝基-1(2H)-异喹啉酮
  参考文献：
  名称：

  Kinetics of the oxidation of isoquinolinium cations by ferricyanide ion

  摘要：

  DOI：

  10.1021/jo00361a024
• 作为产物：
  描述：

  1-丙酮基-1,2-二氢-2-甲基-5-硝基异喹啉 、 氘代丙酮 在 sodium hydroxide 、 Na₂CO₃-KCl-NaHCO₃ buffer 作用下， 以 水 为溶剂， 生成 环氧乙烷甲酰胺，3-苯基-，(2R，3S)-(9CI) 、 丙酮
  参考文献：
  名称：

  Bunting, John W.; Tam, James W., Canadian Journal of Chemistry, 1986, vol. 64, p. 973 - 979

  摘要：

  DOI：

文献信息

• A classical but new kinetic equation for hydride transfer reactions
  作者：Xiao-Qing Zhu、Fei-Huang Deng、Jin-Dong Yang、Xiu-Tao Li、Qiang Chen、Nan-Ping Lei、Fan-Kun Meng、Xiao-Peng Zhao、Su-Hui Han、Er-Jun Hao、Yuan-Yuan Mu

  DOI：10.1039/c3ob40831k

  日期：——

  activation energies of various hydride transfer reactions was developed according to transition state theory using the Morse-type free energy curves of hydride donors to release a hydride anion and hydride acceptors to capture a hydride anion and by which the activation energies of 187 typical hydride self-exchange reactions and more than thirty thousand hydride cross transfer reactions in acetonitrile were

  根据过渡态理论，使用氢化物​​供体的莫尔斯型自由能曲线释放氢化物阴离子和氢化物受体以捕获氢化物阴离子，开发了一种经典但新颖的动力学方程式，用于估算各种氢化物转移反应的活化能。 187个典型的氢化物自交换反应和超过3万个氢化物交叉转移反应的活化能 乙腈被安全地估计在这项工作中。由于动力学方程式的发展仅基于氢化物转移反应物的相关化学键变化，因此该动力学方程式也应适用于质子转移反应，氢原子转移反应以及所有其他涉及断裂和化学反应的化学反应。化学键的形成。这项工作最重要的贡献之一是实现了氢化物转移反应动力学方程和热力学方程的完美统一。
• Novel benzothiazepine and bensothiepine compounds
  申请人：Sasahara Takehiko

  公开号：US20070190041A1

  公开（公告）日：2007-08-16

  A pharmaceutical useful as a therapeutic agent and a preventive agent for hyperlipemia, and a pharmaceutical useful as a therapeutic agent and a preventive agent for hepatic disorders associated with cholestasis, particularly, primary biliary cirrhosis and primary sclerosing cholangitis, and a pharmaceutical useful as a therapeutic agent and a preventive agent for obesity, fatty liver and steatohepatitis are provided. A benzothiazepine or benzothiepine compound represented by the following formula (1A) having a thioamide bond and a quaternary ammonium substitutent:

  提供了一种药物，可用作治疗和预防高脂血症的治疗剂和预防剂，以及一种药物，可用作治疗和预防与胆汁淤积有关的肝脏疾病，特别是原发性胆汁性肝硬化和原发性硬化性胆管炎的治疗剂和预防剂，以及一种药物，可用作治疗和预防肥胖症、脂肪肝和脂肪性肝炎的治疗剂和预防剂。化合物的苯并噻吩或苯并噻环代表如下式（1A），具有硫酰胺键和季铵取代基：
• Novel quaternary ammonium compounds
  申请人：Sasahara Takehiko

  公开号：US20070203115A1

  公开（公告）日：2007-08-30

  A method for inhibiting ileal bile acid transporter activity in a subject, comprising administering to said subject an effective amount of a compound represented by formula (1):

  一种抑制回肠胆汁酸转运蛋白活性的方法，包括向该受试者施用一种由式（1）所代表的化合物的有效量：
• 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.
• Kinetics of the reduction of isoquinolinium cations by 1,4-dihydronicotinamides
  作者：John W. Bunting、Vivian S. F. Chew、Gary Chu

  DOI：10.1021/jo00133a014

  日期：1982.6