3-[5-(4-iodo-phenyl)-imidazol-1-ylmethyl]-benzoic acid methyl ester | 936842-75-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-[5-(4-iodo-phenyl)-imidazol-1-ylmethyl]-benzoic acid methyl ester
• 英文别名: Methyl 3-[[5-(4-iodophenyl)imidazol-1-yl]methyl]benzoate
• CAS: 936842-75-0
• 化学式: C₁₈H₁₅IN₂O₂
• 分子量: 418.234
• InChiKey: QJDZFLCFSFASEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-[5-(4-iodo-phenyl)-imidazol-1-ylmethyl]-benzoic acid methyl ester 在 盐酸 、 草酰氯 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 2.0h， 生成 3-[[5-(4-Iodophenyl)imidazol-1-yl]methyl]benzoyl chloride;hydrochloride
  参考文献：
  名称：

  Syntheses of Hemoprotein Models that can be Covalently Attached onto Electrode Surfaces by Click Chemistry

  摘要：

  Five alkyne-containing hemoprotein models have been synthesized in a convergent manner. Sonogashira coupling was used to introduce the alkyne functional group on the proximal imidazole before or after being attached on the porphyrin. One model was immobilized onto a gold electrode surface via copper(I)-catalyzed azide-alkyne cycloaddition (Sharpless click chemistry).

  DOI：

  10.1021/jo062349w
• 作为产物：
  描述：

  3-[4-(4-iodo-phenyl)-imidazol-1-yl]-propionitrile 在 sodium methylate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 5.25h， 生成 3-[5-(4-iodo-phenyl)-imidazol-1-ylmethyl]-benzoic acid methyl ester
  参考文献：
  名称：

  Syntheses of Hemoprotein Models that can be Covalently Attached onto Electrode Surfaces by Click Chemistry

  摘要：

  Five alkyne-containing hemoprotein models have been synthesized in a convergent manner. Sonogashira coupling was used to introduce the alkyne functional group on the proximal imidazole before or after being attached on the porphyrin. One model was immobilized onto a gold electrode surface via copper(I)-catalyzed azide-alkyne cycloaddition (Sharpless click chemistry).

  DOI：

  10.1021/jo062349w