2-bromo-4-methylimidazole-5-carboxylic acid | 145575-90-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-bromo-4-methylimidazole-5-carboxylic acid
• 英文别名: 2-bromo-5-methyl-1(3)H-imidazole-4-carboxylic acid；2-Brom-5-methyl-1(3)H-imidazol-4-carbonsaeure；2-Bromo-4-methyl-1H-imidazole-5-carboxylic acid；2-bromo-5-methyl-1H-imidazole-4-carboxylic acid
• CAS: 145575-90-2
• 化学式: C₅H₅BrN₂O₂
• mdl: MFCD24038565
• 分子量: 205.011
• InChiKey: NCBRFNJSIVSEIW-UHFFFAOYSA-N

物化性质

• 沸点：
  452.0±37.0 °C(Predicted)
• 密度：
  1.934±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  66
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-bromo-4-methylimidazole-5-carboxylic acid 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 24.0h， 生成 3,8-dichloro-1,6-dimethyldiimidazo<1,5-a:1',5'-d>pyrazine-5,10-dione
  参考文献：
  名称：

  Synthesis and structural evidence for new diimidazo-[1,5-a:1′,5′-d] pyrazinediones

  摘要：

  The synthesis of derivatives of 5H, 10H-diimidazo [1,5-a: 1',5'-d] pyrazine-5,10-dione is described. The mechanism of the reaction is discussed and the chemical, spectral and X-ray data giving the evidence of the structure of these compounds are presented. X-ray studies were carried out on compound 6c (C24H22N6O2) with a = 9.250(3), b = 11.879(3), c = 10.250(3), Z = 2 and space group P2(1)/a. The structure was solved using direct methods and refined by weighted full-matrix least squares. The refinement, based on 990 reflections with I greater-than-or-equal-to 2.5 sigma(I), converged to a final R of 0.041 and R(w) = 0.036.

  DOI：

  10.1007/bf01160983
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 水 作用下， 生成 2-bromo-4-methylimidazole-5-carboxylic acid
  参考文献：
  名称：

  Pyman; Timmis, Journal of the Chemical Society, 1923, vol. 123, p. 501

  摘要：

  DOI：

文献信息

• Herbicidal esters of 2-bromo-4-methylimidazole-5-carboxylic acid
  申请人：Stauffer Chemical Company

  公开号：US04596598A1

  公开（公告）日：1986-06-24

  Herbicidal compounds having the structural formula ##STR1## wherein R is C.sub.1 -C.sub.10 alkyl; C.sub.3 -C.sub.8 cycloalkylalkyl wherein the alkyl has 1 to 6 carbon atoms; and Y is benzyl or mono-substituted benzyl wherein the substituent is halogen, amino, nitro or C.sub.1 -C.sub.4 haloalkyl.

  具有结构式##STR1##的除草化合物，其中R为C.sub.1-C.sub.10烷基；C.sub.3-C.sub.8环烷基烷基，其中烷基具有1至6个碳原子；Y为苯甲基或单取代苯甲基，其中取代基为卤素，氨基，硝基或C.sub.1-C.sub.4卤代烷基。
• Pyman; Timmis, Journal of the Chemical Society, 1923, vol. 123, p. 501
  作者：Pyman、Timmis

  DOI：——

  日期：——
• Synthesis and structural evidence for new diimidazo-[1,5-a:1′,5′-d] pyrazinediones
  作者：Krzysztof Burak、Zdzisław Machoń、Tadeusz Głowiak

  DOI：10.1007/bf01160983

  日期：1992.12

  The synthesis of derivatives of 5H, 10H-diimidazo [1,5-a: 1',5'-d] pyrazine-5,10-dione is described. The mechanism of the reaction is discussed and the chemical, spectral and X-ray data giving the evidence of the structure of these compounds are presented. X-ray studies were carried out on compound 6c (C24H22N6O2) with a = 9.250(3), b = 11.879(3), c = 10.250(3), Z = 2 and space group P2(1)/a. The structure was solved using direct methods and refined by weighted full-matrix least squares. The refinement, based on 990 reflections with I greater-than-or-equal-to 2.5 sigma(I), converged to a final R of 0.041 and R(w) = 0.036.