6-Chloro-2-iodo-purine-9-carboxylic acid tert-butyl ester | 479486-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 6-Chloro-2-iodo-purine-9-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 6-chloro-2-iodopurine-9-carboxylate
• CAS: 479486-07-2
• 化学式: C₁₀H₁₀ClIN₄O₂
• 分子量: 380.572
• InChiKey: XFALYNPNKXREEA-UHFFFAOYSA-N

物化性质

• 沸点：
  477.7±55.0 °C(Predicted)
• 密度：
  1.95±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  69.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  6-Chloro-2-iodo-purine-9-carboxylic acid tert-butyl ester 以 二氯甲烷 为溶剂， 反应 72.0h， 生成 3-{[6-(苄基氨基)-9-异丙基-9H-嘌呤-2-基]氨基}-1-丙醇
  参考文献：
  名称：

  Microwave-assisted solid-phase synthesis (MASS) of 2,6,9-trisubstituted purines

  摘要：

  In an attempt to discover a high-throughput method for the synthesis of 2,6,9-trisubstituted purines, it was found that microwave irradiation was beneficial in accelerating the nucleophilic displacement of halogens by amines at the C-2 position of the purine nucleus. A method for microwave-assisted solid-phase synthesis (MASS) of 2,6,9-trisubstituted purines is presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01271-6
• 作为产物：
  描述：

  2-氨基-6-氯嘌呤 在 二碘甲烷 、 4 A molecular sieve 、 potassium carbonate 、 亚硝酸异戊酯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 6-Chloro-2-iodo-purine-9-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Microwave-assisted solid-phase synthesis (MASS) of 2,6,9-trisubstituted purines

  摘要：

  In an attempt to discover a high-throughput method for the synthesis of 2,6,9-trisubstituted purines, it was found that microwave irradiation was beneficial in accelerating the nucleophilic displacement of halogens by amines at the C-2 position of the purine nucleus. A method for microwave-assisted solid-phase synthesis (MASS) of 2,6,9-trisubstituted purines is presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01271-6