CAS: 83255-86-1; 3-Bromo-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine

• 英文名称3-Bromo-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
• 中文名称3-溴-1H-吡唑并[3,4-d]嘧啶-4-胺
• IUPAC名称3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• 其它别名4-氨基-3-溴-1H-吡唑并[3,4-D]嘧啶; Nsc 370384; 7-Bromo-2,4,8,9-Tetrazabicyclo[4.3.0]Nona-2,4,6,9-Tetraen-5-Amine
• CAS编号83255-86-1
• MFCD编号:MFCD12196922
• EINECS号:807-992-1
• 分子式:C5H4BrN5
• 分子量:214.02
• 产品CID: 1821402
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡唑类化合物

• 相似结构搜索
• InChIKey: GZQVGSRUUTUJNG-UHFFFAOYSA-N
• InChI=1S/C5H4BrN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H3,7,8,9,10,11)…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数0.0

相似化合物

物理性质

• 熔点350 °C
• 沸点287.4±50.0 °C at 760 mmHg
• 闪点244.5±27.3 °C
• 密度2.1±0.1 g/cm3
• pKa:10.32±0.20(预测)
• PSA:80.48
• LogP:0.6976
• 折射率1.851
• 蒸汽压0.0±1.2 mmHg at 25°C
• 外观形态白色至淡黄色粉末至晶体
• 储存条件在惰性气体(氮气或氩气)下 2–8 °C

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  特定目标器官毒性 - 单次接触 类别3
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  H335 |可能引起呼吸道刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险品标志Xn
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
• 危险类别码22

欧盟法规

上下游产品

合成工艺路线路线简述

• 2380-63-4 = 83255-86-1
  反应条件:1.1 Reagents: N-Bromosuccinimide Solvents: Dimethylformamide; 3 H,60 °C
  标题:Impact Of Minor Structural Modifications On Properties Of A Series Of Mtor Inhibitors
  作者:Ouvry,Gilles; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2019 卷标:10(11) 页码:1561-1567]
  
  75-12-7 + 16617-46-2 = 83255-86-1
  反应条件:1.1 Solvents: Formamide; 2 H,210 °C; 210 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; 15 Min,Reflux1.3 Reagents: Sodium Hydroxide Solvents: Water; Ph 82.1 Reagents: N-Bromosuccinimide Solvents: Dimethylformamide; 8 H,80 °C
  标题:Discovery Of Novel Selective Janus Kinase 2 (Jak2) Inhibitors Bearing A 1H-Pyrazolo[3,4-D]Pyrimidin-4-Amino Scaffold
  作者:Yin,Yuan; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2019 卷标:27(8) 页码:1562-1576]
  
  75-12-7 + 16617-46-2 = 83255-86-1
  反应条件:1.1 2 H,210 °C2.1 Reagents: N-Bromosuccinimide Solvents: Dimethylformamide; 8 H,80 °C
  标题:Structure-Based Design And Synthesis Of 1H-Pyrazolo[3,4-D]Pyrimidin-4-Amino Derivatives As Janus Kinase 3 Inhibitors
  作者:Yin,Yuan; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2018 卷标:26(17) 页码:4774-4786]
  
  75-12-7 + 16617-46-2 = 83255-86-1
  反应条件:1.1 3 H,Rt -> 180 °C2.1 Reagents: N-Bromosuccinimide Solvents: Dimethylformamide; Overnight,Rt -> 60 °C
  标题:Inhibition Of Calcium Dependent Protein Kinase 1 (Cdpk1) By Pyrazolopyrimidine Analogs Decreases Establishment And Reoccurrence Of Central Nervous System Disease By Toxoplasma Gondii
  作者:Rutaganira,Florentine U.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2017 卷标:60(24) 页码:9976-9989]
  
  123-06-8 = 83255-86-1
  反应条件:1.1 Reagents: Triethylamine,Hydrazine Hydrate (1:1) Solvents: Ethanol; Rt; 3 H,Rt -> 82 °C2.1 3 H,Rt -> 180 °C3.1 Reagents: N-Bromosuccinimide Solvents: Dimethylformamide; Overnight,Rt -> 60 °C
  标题:Inhibition Of Calcium Dependent Protein Kinase 1 (Cdpk1) By Pyrazolopyrimidine Analogs Decreases Establishment And Reoccurrence Of Central Nervous System Disease By Toxoplasma Gondii
  作者:Rutaganira,Florentine U.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2017 卷标:60(24) 页码:9976-9989

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• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
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