α,α-bis(3-methyl-4-ethyl-2-pyrrolyl)toluene-4-carboxylic acid | 252035-31-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: α,α-bis(3-methyl-4-ethyl-2-pyrrolyl)toluene-4-carboxylic acid
• 英文别名: 4-[bis(4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]benzoic acid
• CAS: 252035-31-7
• 化学式: C₂₂H₂₆N₂O₂
• 分子量: 350.461
• InChiKey: VPIDPNSNLPDLPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  68.9
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  α,α-bis(3-methyl-4-ethyl-2-pyrrolyl)toluene-4-carboxylic acid 在 氢氧化钾 、 高氯酸 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 为溶剂， 反应 96.0h， 生成 (2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-5-phenylporphyrin)-4'-carboxylic acid
  参考文献：
  名称：

  Catalytic Electrochemical Reduction of 1,2-Dibromocyclohexane Derivatives at Carbon Electrodes Modified with Cobalt Porphyrin Siloxane Films.

  摘要：

  The electrochemical reduction of trans-1,2-dibromocylohexanes is catalyzed effectively by Co(II) porphyrins at potentials greater than or equal to 1 V positive of the uncatalyzed case. With siloxane films on carbon electrodes containing a specially designed, diethylene glycol spacered Co-porphyrin, high catalytic currents are observed. Preparative current yields of 65% on a mmol scale are obtained with average calculated catalyst turnover numbers of ca. 5000.

  DOI：

  10.3891/acta.chem.scand.53-1038
• 作为产物：
  描述：

  2-(ethyloxycarbonyl)-3-ethyl-4-methylpyrrole 在 盐酸 、 C.I.酸性橙108 作用下， 以 乙醇 为溶剂， 反应 19.08h， 生成 α,α-bis(3-methyl-4-ethyl-2-pyrrolyl)toluene-4-carboxylic acid
  参考文献：
  名称：

  Catalytic Electrochemical Reduction of 1,2-Dibromocyclohexane Derivatives at Carbon Electrodes Modified with Cobalt Porphyrin Siloxane Films.

  摘要：

  The electrochemical reduction of trans-1,2-dibromocylohexanes is catalyzed effectively by Co(II) porphyrins at potentials greater than or equal to 1 V positive of the uncatalyzed case. With siloxane films on carbon electrodes containing a specially designed, diethylene glycol spacered Co-porphyrin, high catalytic currents are observed. Preparative current yields of 65% on a mmol scale are obtained with average calculated catalyst turnover numbers of ca. 5000.

  DOI：

  10.3891/acta.chem.scand.53-1038