2-(4-azidobutylamino)-2-methylpropionitrile | 1220428-56-7

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 2-(4-azidobutylamino)-2-methylpropionitrile
• 英文别名: 2-(4-Azidobutylamino)-2-methylpropanenitrile；2-(4-azidobutylamino)-2-methylpropanenitrile
• CAS: 1220428-56-7
• 化学式: C₈H₁₅N₅
• 分子量: 181.241
• InChiKey: BGTPRDBFUUFUPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(4-azidobutylamino)-2-methylpropionitrile 、 4-异硫代氰酰基-2-(三氟甲基)苯甲腈 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以0.834 g的产率得到4-[3-(4-azidobutyl)-5-imino-4,4-dimethyl-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile
  参考文献：
  名称：

  Structure−Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

  摘要：

  A structure activity relationship study was carried out on a series of thiohydantoins and their analogues 14 which led to the discovery of 92 (MDV3100) as the clinical candidate for the treatment of hormone refractory prostate cancer.

  DOI：

  10.1021/jm901488g
• 作为产物：
  描述：

  丙酮氰醇 、 4-叠氮基-1-丁胺 在 sodium sulfate 作用下， 反应 12.0h， 以99%的产率得到2-(4-azidobutylamino)-2-methylpropionitrile
  参考文献：
  名称：

  Structure−Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

  摘要：

  A structure activity relationship study was carried out on a series of thiohydantoins and their analogues 14 which led to the discovery of 92 (MDV3100) as the clinical candidate for the treatment of hormone refractory prostate cancer.

  DOI：

  10.1021/jm901488g

文献信息

• Structure−Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)
  作者：Michael E. Jung、Samedy Ouk、Dongwon Yoo、Charles L. Sawyers、Charlie Chen、Chris Tran、John Wongvipat

  DOI：10.1021/jm901488g

  日期：2010.4.8

  A structure activity relationship study was carried out on a series of thiohydantoins and their analogues 14 which led to the discovery of 92 (MDV3100) as the clinical candidate for the treatment of hormone refractory prostate cancer.