2,4-dichloro-[1-alpha-14C]benzoic acid | 67700-16-7

• 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: 2,4-dichloro-[1-alpha-14C]benzoic acid
• 英文别名: 2,4-Dichlor-7-¹⁴C-benzoesaeure；2,4-dichlorobenzoic acid
• CAS: 67700-16-7
• 化学式: C₇H₄Cl₂O₂
• 分子量: 193.003
• InChiKey: ATCRIUVQKHMXSH-WGGUOBTBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,4-dichloro-[1-alpha-14C]benzoic acid 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 1.0h， 以91%的产率得到2,4-dichloro-[1-alpha-14C]benzyl alcohol
  参考文献：
  名称：

  Syntheses of two [14C]-labeled disodium 4-[(N-tert-butylimino)methyl]benzene-1,3-disulfonateN-oxides

  摘要：

  NXY-059 (5) is a new chemical entity developed as a putative agent for the treatment of acute and chronic neurological degenerative disorders. It is currently undergoing clinical evaluation for the treatment of stroke. In order to study the metabolic transformation and organ distribution of the compound, radiolabeled NXY-059 was needed. In this paper; we describe the synthesis of two differently carbon-14 labeled disodium 4-[(N-tert-butylimino)methyl]benzene-1,3-disulfonate N-oxides.

  DOI：

  10.1002/1099-1344(200011)43:13<1265::aid-jlcr415>3.0.co;2-m
• 作为产物：
  描述：

  2,4-二氯溴苯 、 二氧化碳-14C 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 1.08h， 以60%的产率得到2,4-dichloro-[1-alpha-14C]benzoic acid
  参考文献：
  名称：

  Syntheses of two [14C]-labeled disodium 4-[(N-tert-butylimino)methyl]benzene-1,3-disulfonateN-oxides

  摘要：

  NXY-059 (5) is a new chemical entity developed as a putative agent for the treatment of acute and chronic neurological degenerative disorders. It is currently undergoing clinical evaluation for the treatment of stroke. In order to study the metabolic transformation and organ distribution of the compound, radiolabeled NXY-059 was needed. In this paper; we describe the synthesis of two differently carbon-14 labeled disodium 4-[(N-tert-butylimino)methyl]benzene-1,3-disulfonate N-oxides.

  DOI：

  10.1002/1099-1344(200011)43:13<1265::aid-jlcr415>3.0.co;2-m

文献信息

• Syntheses of two [14C]-labeled disodium 4-[(N-tert-butylimino)methyl]benzene-1,3-disulfonateN-oxides
  作者：Rolf Johansson、Tom Werner

  DOI：10.1002/1099-1344(200011)43:13<1265::aid-jlcr415>3.0.co;2-m

  日期：2000.11

  NXY-059 (5) is a new chemical entity developed as a putative agent for the treatment of acute and chronic neurological degenerative disorders. It is currently undergoing clinical evaluation for the treatment of stroke. In order to study the metabolic transformation and organ distribution of the compound, radiolabeled NXY-059 was needed. In this paper; we describe the synthesis of two differently carbon-14 labeled disodium 4-[(N-tert-butylimino)methyl]benzene-1,3-disulfonate N-oxides.