3-溴-1H-吡唑并[3,4-B]吡啶-1-甲酸叔丁酯 | 1234616-46-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 中文名称: 3-溴-1H-吡唑并[3,4-B]吡啶-1-甲酸叔丁酯
• 英文名称: tert-butyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• 英文别名: tert-butyl 3-bromopyrazolo[3,4-b]pyridine-1-carboxylate
• CAS: 1234616-46-6
• 化学式: C₁₁H₁₂BrN₃O₂
• mdl: MFCD17016052
• 分子量: 298.139
• InChiKey: UXDVHLTUWUHLQE-UHFFFAOYSA-N

物化性质

• 沸点：
  387.1±45.0 °C(Predicted)
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3-溴-1H-吡唑并[3,4-B]吡啶-1-甲酸叔丁酯 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以94%的产率得到3-溴-1H-吡唑并[3,4B]吡啶
  参考文献：
  名称：

  Evaluation and Synthesis of Polar Aryl- and Heteroaryl Spiroazetidine-Piperidine Acetamides as Ghrelin Inverse Agonists

  摘要：

  Several polar heteroaromatic acetic acids and their piperidine amides were synthesized and evaluated as ghrelin or type 1a growth hormone secretagogue receptor (GHS-R1a) inverse agonists. Efforts to improve pharmacokinetic and safety profile was achieved by modulating physicochemical properties and, more specifically, emphasizing increased polarity of our chemical series. ortho-Carboxamide containing compounds provided optimal physicochemical, pharmacologic, and safety profile. pH-dependent chemical stability was also assessed with our series.

  DOI：

  10.1021/ml500414n

文献信息

• Evaluation and Synthesis of Polar Aryl- and Heteroaryl Spiroazetidine-Piperidine Acetamides as Ghrelin Inverse Agonists
  作者：Suvi T. M. Orr、Ramsay Beveridge、Samit K. Bhattacharya、Kimberly O. Cameron、Steven Coffey、Dilinie Fernando、David Hepworth、Margaret V. Jackson、Vishal Khot、Rachel Kosa、Kimberly Lapham、Paula M. Loria、Kim F. McClure、Jigna Patel、Colin Rose、James Saenz、Ingrid A. Stock、Gregory Storer、Maria von Volkenburg、Derek Vrieze、Guoqiang Wang、Jun Xiao、Yingxin Zhang

  DOI：10.1021/ml500414n

  日期：2015.2.12

  Several polar heteroaromatic acetic acids and their piperidine amides were synthesized and evaluated as ghrelin or type 1a growth hormone secretagogue receptor (GHS-R1a) inverse agonists. Efforts to improve pharmacokinetic and safety profile was achieved by modulating physicochemical properties and, more specifically, emphasizing increased polarity of our chemical series. ortho-Carboxamide containing compounds provided optimal physicochemical, pharmacologic, and safety profile. pH-dependent chemical stability was also assessed with our series.