3-iodo-2-(methoxycarbonyl)benzoic acid | 113793-90-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-iodo-2-(methoxycarbonyl)benzoic acid
• 英文别名: 3-Jod-2-methoxycarbonyl-benzoesaeure；3-Iodo-2-methoxycarbonylbenzoic acid
• CAS: 113793-90-1
• 化学式: C₉H₇IO₄
• 分子量: 306.057
• InChiKey: JIZDQSOBTYWQKA-UHFFFAOYSA-N

物化性质

• 熔点：
  150-153 °C
• 沸点：
  388.7±32.0 °C(Predicted)
• 密度：
  1.890±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-iodo-2-(methoxycarbonyl)benzoic acid 在 草酰氯 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 16.0h， 生成 α-diazo-3-iodo-2-(methoxycarbonyl)acetophenone
  参考文献：
  名称：

  Preparation of 7-oxaaporphine derivatives and evaluation of their dopaminergic activity

  摘要：

  A series of 7-oxaaporphine derivatives was prepared. The compounds were evaluated as dopaminergic agents. None of them showed either affinity for dopamine receptors or activity in vivo in the climbing behavior (mice) and turning behavior (6-hydroxydopamine-lesioned rats) tests. The lack of activity is tentatively related to the effect of the oxygen atom on the pKa of these molecules.

  DOI：

  10.1021/jm00402a036
• 作为产物：
  描述：

  3-amino-2-(methoxycarbonyl)benzoic acid hydrochloride 在 盐酸 、 尿素 、 potassium iodide 、 sodium nitrite 作用下， 生成 3-iodo-2-(methoxycarbonyl)benzoic acid
  参考文献：
  名称：

  Preparation of 7-oxaaporphine derivatives and evaluation of their dopaminergic activity

  摘要：

  A series of 7-oxaaporphine derivatives was prepared. The compounds were evaluated as dopaminergic agents. None of them showed either affinity for dopamine receptors or activity in vivo in the climbing behavior (mice) and turning behavior (6-hydroxydopamine-lesioned rats) tests. The lack of activity is tentatively related to the effect of the oxygen atom on the pKa of these molecules.

  DOI：

  10.1021/jm00402a036

文献信息

• Myelographic Agents. II. Some Iodophthalates¹
  作者：J. H. Ackerman、V. Akullian、C. Moore、A. A. Larsen

  DOI：10.1021/jm00319a050

  日期：1966.1
• BANZATTI, CARLO;CARFAGNA, NICOLA;COMMISSO, ROBERTO;HEIDEMPERGHER, FRANCO;+, J. MED. CHEM., 31,(1988) N 7, 1466-1471
  作者：BANZATTI, CARLO、CARFAGNA, NICOLA、COMMISSO, ROBERTO、HEIDEMPERGHER, FRANCO、+

  DOI：——

  日期：——
• Preparation of 7-oxaaporphine derivatives and evaluation of their dopaminergic activity
  作者：Carlo Banzatti、Nicola Carfagna、Roberto Commisso、Franco Heidempergher、Lorenzo Pegrassi、Piero Melloni

  DOI：10.1021/jm00402a036

  日期：1988.7

  A series of 7-oxaaporphine derivatives was prepared. The compounds were evaluated as dopaminergic agents. None of them showed either affinity for dopamine receptors or activity in vivo in the climbing behavior (mice) and turning behavior (6-hydroxydopamine-lesioned rats) tests. The lack of activity is tentatively related to the effect of the oxygen atom on the pKa of these molecules.