5-甲氧基-1H-苯并咪唑-2-甲腈3-氧化物 | 118807-85-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 5-甲氧基-1H-苯并咪唑-2-甲腈3-氧化物
• 英文名称: 2-cyano-5-methoxy-1H-benzimidazole 3-oxide
• CAS: 118807-85-5
• 化学式: C₉H₇N₃O₂
• 分子量: 189.173
• InChiKey: LLMLEAOPLRQGCI-UHFFFAOYSA-N

物化性质

• 熔点：
  276-277 °C(Solv: N,N-dimethylformamide (68-12-2); water (7732-18-5))
• 沸点：
  435.1±37.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.68
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  75.75
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-甲氧基-1H-苯并咪唑-2-甲腈3-氧化物 在 盐酸 、 ammonium hydroxide 作用下， 反应 4.0h， 生成 5-甲氧基-1H-苯并咪唑3-氧化物
  参考文献：
  名称：

  Harvey, Ian W.; McFarlane, Michael D.; Moody, David J., Journal of the Chemical Society. Perkin transactions I, 1988, p. 681 - 690

  摘要：

  DOI：
• 作为产物：
  描述：

  N-氰基甲基-4-甲氧基-2-硝基苯胺 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 4.5h， 以51%的产率得到5-甲氧基-1H-苯并咪唑-2-甲腈3-氧化物
  参考文献：
  名称：

  Harvey, Ian W.; McFarlane, Michael D.; Moody, David J., Journal of the Chemical Society. Perkin transactions I, 1988, p. 681 - 690

  摘要：

  DOI：

文献信息

• 2-CARBOXAMIDE-BENZIMIDAZOLES USEFUL IN THE TREATMENT AND PREVENTION OF ISCHEMIC REPERFUSION INJURY
  申请人：——

  公开号：US20030216582A1

  公开（公告）日：2003-11-20

  The subject invention relates to compounds having the structure: (I) wherein: (a) R1 is selected from the group consisting of alkyl, aryl, alkoxy, and aryloxy, the alkyl and aryl portions of preferred R1 having from 1 to about 14 carbon atoms; (b) R3 and R4 are independently selected from the group consisting of hydrogen, halo, alkyl, alkoxy, alkyl-aryloxy, alkylthio, amino, and mono- or dialkylaminio, the alkyl portions of preferred R3 and R4 having from 1 to about 8 carbon atoms; except that R3 and R4 are not both hydrogen; (c) each R5 is independently selected from the group consisting of hydrogen, halo, cyano, alkyl, hydroxy, alkoxy, thio, alkylthio, amino, and mono- or dialkylamino, the alkyl portions of preferred R5 having from 1 to about 8 carbon atoms. The subject invention further relates to compositions comprising these compound. The subject compounds are useful for preventing or treating reperfusion injury of a variety of tissues. 1

  该主题发明涉及具有结构的化合物：(I)其中：(a) R1选自由烷基、芳基、烷氧基和芳氧基组成的群体，所述R1的优选烷基和芳基部分具有1至约14个碳原子；(b) R3和R4独立地选自氢、卤素、烷基、烷氧基、烷基芳氧基、烷基硫氧基、氨基和单烷基或二烷基氨基组成的群体，所述R3和R4的优选烷基部分具有1至约8个碳原子；但R3和R4不能同时为氢；(c) 每个R5独立地选自氢、卤素、氰基、烷基、羟基、烷氧基、硫基、烷基硫基、氨基和单烷基或二烷基氨基组成的群体，所述R5的优选烷基部分具有1至约8个碳原子。该主题发明还涉及包含这些化合物的组合物。该主题化合物可用于预防或治疗各种组织的再灌注损伤。
• HARVEY, IAN W.;MCFARLANE, MICHAEL D.;MOODY, DAVID J.;SMITH, DAVID M., J. CHEM. SOC. PERKIN TRANS.,(1988) N 3, 681-689
  作者：HARVEY, IAN W.、MCFARLANE, MICHAEL D.、MOODY, DAVID J.、SMITH, DAVID M.

  DOI：——

  日期：——
• [EN] 2-CARBOXAMIDE-BENZIMIDAZOLES USEFUL IN THE TREATMENT AND PREVENTION OF ISCHEMIC REPERFUSION INJURY<br/>[FR] 2-CARBOXAMIDE-BENZIMIDAZOLES UTILES DANS LE TRAITEMENT ET LA PREVENTION DES LESIONS ISCHEMIQUES CONSECUTIVES A LA PERFUSION
  申请人：PROCTER & GAMBLE

  公开号：WO2001058878A1

  公开（公告）日：2001-08-16

  The subject invention relates to compounds having the structure: (I) wherein: (a) R1 is selected from the group consisting of alkyl, aryl, alkoxy, and aryloxy, the alkyl and aryl portions of preferred R1 having from 1 to about 14 carbon atoms; (b) R3 and R4 are independently selected from the group consisting of hydrogen, halo, alkyl, alkoxy, alkyl-aryloxy, alkylthio, amino, and mono- or dialkylaminio, the alkyl portions of preferred R3 and R4 having from 1 to about 8 carbon atoms; except that R3 and R4 are not both hydrogen; (c) each R5 is independently selected from the group consisting of hydrogen, halo, cyano, alkyl, hydroxy, alkoxy, thio, alkylthio, amino, and mono- or dialkylamino, the alkyl portions of preferred R5 having from 1 to about 8 carbon atoms.The subject invention further relates to compositions comprising these compound. The subject compounds are useful for preventing or treating reperfusion injury of a variety of tissues.