(9ci)-2-氨基-5-氰基-1-甲基-1H-咪唑-4-羧酸 | 146091-60-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: (9ci)-2-氨基-5-氰基-1-甲基-1H-咪唑-4-羧酸
• 英文名称: 2-amino-5-cyano-1-methyl-4-imidazolecarboxylic acid
• 英文别名: 2-Amino-5-cyano-1-methyl-1H-imidazole-4-carboxylic acid；2-amino-5-cyano-1-methylimidazole-4-carboxylic acid
• CAS: 146091-60-3
• 化学式: C₆H₆N₄O₂
• mdl: MFCD18808682
• 分子量: 166.139
• InChiKey: CSESJGCGERCKGI-UHFFFAOYSA-N

物化性质

• 沸点：
  535.4±60.0 °C(Predicted)
• 密度：
  1.60±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (9ci)-2-氨基-5-氰基-1-甲基-1H-咪唑-4-羧酸 反应 0.08h， 以58%的产率得到2-amino-5-cyano-1-methylimidazole
  参考文献：
  名称：

  Synthesis and assignments of regioisomeric cyanoimidazole esters

  摘要：

  Regioassignments of ethyl cyanoimidazolecarboxylates have been performed by the nuclear Overhauser effect(NOE) studies on the regioisomeric monocyanoimidazdes obtained by the hydrolysis of the esters followed by decarboxylation. Alternately, regioassignment could also be carried out by comparing the chemical shifts of the N-methyl groups.

  DOI：

  10.1016/s0040-4020(01)86980-5
• 作为产物：
  描述：

  2-氨基-4,5-咪唑二腈 在 硫酸 、 四乙基氢氧化铵 、 sodium hydride 作用下， 以 正己烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.5h， 生成 (9ci)-2-氨基-5-氰基-1-甲基-1H-咪唑-4-羧酸
  参考文献：
  名称：

  Synthesis and assignments of regioisomeric cyanoimidazole esters

  摘要：

  Regioassignments of ethyl cyanoimidazolecarboxylates have been performed by the nuclear Overhauser effect(NOE) studies on the regioisomeric monocyanoimidazdes obtained by the hydrolysis of the esters followed by decarboxylation. Alternately, regioassignment could also be carried out by comparing the chemical shifts of the N-methyl groups.

  DOI：

  10.1016/s0040-4020(01)86980-5

文献信息

• Synthesis and assignments of regioisomeric cyanoimidazole esters
  作者：Ramachandran P. Subrayan、Ernest L. Thurber、Paul G. Rasmussen

  DOI：10.1016/s0040-4020(01)86980-5

  日期：1994.2

  Regioassignments of ethyl cyanoimidazolecarboxylates have been performed by the nuclear Overhauser effect(NOE) studies on the regioisomeric monocyanoimidazdes obtained by the hydrolysis of the esters followed by decarboxylation. Alternately, regioassignment could also be carried out by comparing the chemical shifts of the N-methyl groups.