[4-(Bromomethyl)phenyl] tert-butyl carbonate | 251098-53-0

• 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: [4-(Bromomethyl)phenyl] tert-butyl carbonate
• CAS: 251098-53-0
• 化学式: C₁₂H₁₅BrO₃
• 分子量: 287.153
• InChiKey: LJTKZIAMFWDLDV-UHFFFAOYSA-N

物化性质

• 沸点：
  337.9±34.0 °C(Predicted)
• 密度：
  1.351±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [4-(Bromomethyl)phenyl] tert-butyl carbonate 在 caesium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (3S)-1-[(4-hydroxyphenyl)methyl]-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
  参考文献：
  名称：

  Novel 1,4-benzodiazepine derivatives with antiproliferative properties on tumor cell lines

  摘要：

  Novel 1,4-benzodiazepine compounds were synthesized and evaluated for their ability to inhibit the proliferation of tumor cells. Some compounds revealed activities in the micromolar range and were more efficient than reference compound Ro 5-4864. Preliminary SAR helped to identify critical motifs for antiproliferative activity and led to the discovery of a compound selective for a melanoma cell line, known for its resistance to chemotherapy. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.016
• 作为产物：
  描述：

  1-(tert-butoxycarbonyloxy)-4-methylbenzene 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 生成 [4-(Bromomethyl)phenyl] tert-butyl carbonate
  参考文献：
  名称：

  Novel 1,4-benzodiazepine derivatives with antiproliferative properties on tumor cell lines

  摘要：

  Novel 1,4-benzodiazepine compounds were synthesized and evaluated for their ability to inhibit the proliferation of tumor cells. Some compounds revealed activities in the micromolar range and were more efficient than reference compound Ro 5-4864. Preliminary SAR helped to identify critical motifs for antiproliferative activity and led to the discovery of a compound selective for a melanoma cell line, known for its resistance to chemotherapy. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.016

文献信息

• Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists
  申请人：——

  公开号：US20040097526A1

  公开（公告）日：2004-05-20

  The use of a compound of formula (1): wherein R 1 is selected from H, alkyl, aryl, alkoxy, aryloxy, alkylthio, arylthio, halogen, CN, NR 5 R 6 , NR 4 CONR 5 R 6 , NR 4 CONR 5 R 6 NR 4 CO 2 R 7 and NR 4 SO 2 R 7 ; R 2 is selected from aryl attached via an unsaturated carbon; R 3 is selected from H, alkyl, COR 5 , CO 2 R 7 , CONR 5 R 6 , CONR 4 NR 5 R 6 and SO 2 R 7 ; R 4 , R 5 and R 6 are independently selected from H, alkyl and aryl or where R 5 and R 6 are in an NR 5 R 6 group, R 5 and R 6 may be linked to form a heterocyclic group, or where R 4 ,R 5 and R 6 are in a (CONR 4 NR 5 R 6 ) group, R 4 and R 5 may be linked to form a heterocyclic group; and R 7 is selected from alkyl and aryl, or a pharmaceutically acceptable salt thereof or prodrug thereof, in the treatment or prevention of a disorder in which the blocking of purine receptors, particularly adenosine receptors and more particularly A 2A receptors, may be beneficial, particularly wherein said disorder is a movement disorder such as Parkinson's disease or said disorder is depression, cognitive or memory impairment, acute or chronic pain, ADHD or narcolepsy, or for neuroprotection in a subject; compounds of formula (I) for use in therapy; and novel compounds of formula (I) per se. 1

  使用式（1）的化合物：其中R1选自H，烷基，芳基，烷氧基，芳氧基，烷硫基，芳硫基，卤素，CN，NR5R6，NR4CONR5R6，NR4CONR5R6NR4CO2R7和NR4SO2R7；R2选自通过不饱和碳连接的芳基；R3选自H，烷基，COR5，CO2R7，CONR5R6，CONR4NR5R6和SO2R7；R4，R5和R6独立地选自H，烷基和芳基，或者当R5和R6在NR5R6组中时，R5和R6可以连接形成杂环基团，或者当R4，R5和R6在（CONR4NR5R6）组中时，R4和R5可以连接形成杂环基团；以及R7选自烷基和芳基，或其药学上可接受的盐或前药，用于治疗或预防阻断嘌呤受体，特别是腺苷受体，尤其是A2A受体，可能有益的疾病，特别是该疾病为运动障碍，如帕金森病，或该疾病为抑郁症，认知或记忆障碍，急性或慢性疼痛，ADHD或嗜睡症，或用于主体的神经保护；式（I）的化合物用于治疗；以及式（I）的新化合物本身。
• Triazolo[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists
  申请人：Gillespie Roger John

  公开号：US20080234296A1

  公开（公告）日：2008-09-25

  The use of a compound of formula (I): wherein R 1 is selected from H, alkyl, aryl, alkoxy, aryloxy, alkylthio, arylthio, halogen, CN, NR 5 R 6 , NR 4 COR 5 , NR 4 CONR 5 R 6 , NR 4 CO 2 R 7 and NR 4 SO 2 R 7 ; R 2 is selected from aryl attached via an unsaturated carbon; R 3 is selected from H, alkyl, COR 5 , CO 2 R 7 , CONR 5 R 6 , CONR 4 NR 5 R 6 and SO 2 R 7 ; R 4 , R 5 and R 6 are independently selected from H, alkyl and aryl or where R 5 and R 6 are in an NR 5 R 6 group, R 5 and R 6 may be linked to form a heterocyclic group, or where R 4 , R 5 and R 6 are in a (CONR 4 NR 5 R 6 ) group, R 4 and R 5 may be linked to form a heterocyclic group; and R 7 is selected from alkyl and aryl, or a pharmaceutically acceptable salt thereof or prodrug thereof, in the treatment or prevention of a disorder in which the blocking of purine receptors, particularly adenosine receptors and more particularly A 2A receptors, may be beneficial, particularly wherein said disorder is a movement disorder such as Parkinson's disease or said disorder is depression, cognitive or memory impairment, acute or chronic pain, ADHD or narcolepsy, or for neuroprotection in a subject; compounds of formula (I) for use in therapy; and novel compounds of formula (I) per se.

  使用公式（I）的化合物，其中R1从H，烷基，芳基，烷氧基，芳氧基，烷硫基，芳硫基，卤素，CN，NR5R6，NR4COR5，NR4CONR5R6，NR4CO2R7和NR4SO2R7中选择；R2从通过不饱和碳连接的芳基中选择；R3从H，烷基，COR5，CO2R7，CONR5R6，CONR4NR5R6和SO2R7中选择；R4，R5和R6分别从H，烷基和芳基中选择，或者当R5和R6在NR5R6中时，它们可以连接形成杂环基团，或者当R4，R5和R6在（CONR4NR5R6）基团中时，R4和R5可以连接形成杂环基团；并且R7从烷基和芳基中选择，或其药学上可接受的盐或前药，在治疗或预防阻断嘌呤受体，特别是腺苷受体，尤其是A2A受体可能有益的疾病中使用，特别是其中所述的疾病是运动障碍，如帕金森病，或所述的疾病是抑郁症，认知或记忆障碍，急性或慢性疼痛，注意力缺陷多动障碍或嗜睡症，或用于保护神经系统。公式（I）的化合物用于治疗；以及公式（I）的新型化合物本身。
• TRIAZOLO 4,5-d PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS
  申请人：VERNALIS RESEARCH LIMITED

  公开号：EP1392312B1

  公开（公告）日：2009-03-04
• US7141575B2
  申请人：——

  公开号：US7141575B2

  公开（公告）日：2006-11-28
• US7589097B2
  申请人：——

  公开号：US7589097B2

  公开（公告）日：2009-09-15