CAS: 853029-57-9; 8-Bromo-7-(But-2-Yn-1-yl)-3-Methyl-1-((4-Methylquinazolin-2-yl)Methyl)-1H-Purine-2,6(3H,7H)-Dione

• 英文名称8-Bromo-7-(But-2-Yn-1-yl)-3-Methyl-1-((4-Methylquinazolin-2-yl)Methyl)-1H-Purine-2,6(3H,7H)-Dione
• 中文名称8-溴-7-丁炔-3-甲基-1-(4-甲基-喹唑啉-2-甲基)-3,7-二氢-嘌呤-2,6-二酮
• IUPAC名称8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• 其它别名8-溴-7-(2-丁炔-1-基)-3,7-二氢-3-甲基-1-[(4-甲基-2-喹唑啉基)甲基]-1H-嘌呤-2,6-二酮; 8-Bromo-7-But-2-Ynyl-3-Methyl-1-(4-Methyl-Quinazolin-2-Ylmethyl)-3,7-Dihydro-Purine-2,6-Dione
• CAS编号853029-57-9
• MFCD编号:MFCD18642578
• EINECS号:922-028-0
• FDA UNII编号:2TT35GNF2G
• 分子式:C20H17BrN6O2
• 分子量:453.29
• 产品CID: 1848678
• 产品分类有机原料→分子砌块→芳杂环类化合物→喹唑啉类化合物

• 相似结构搜索
• InChIKey: RCZJXCXNYGHNSR-UHFFFAOYSA-N
• InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3…
• 计算化学: 氢键受体数8.0氢键供体数0.0可旋转键数3.0

物理性质

• 熔点>255 °C
• 沸点558.8°C at 760 mmHg
• 闪点291.8°C
• 密度1.6±0.1 g/cm3
• pKa:2.34±0.50(预测)
• PSA:87.6
• LogP:1.98242
• 折射率1.713
• 蒸汽压0.0±1.7 mmHg at 25°C
• 溶解性DMSO (Slightly, Heated, Sonicated), Methanol (Very Slightly, Heated, Sonicated)
• 外观形态白色至淡黄色固体
• 储存条件在惰性气体(氮气或氩气)下 2-8°C
• 产品应用该化合物用于治疗2型糖尿病的选择性抑制剂.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H315-H319-H335
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 安全声明H303+H313+H333

上下游产品

合成工艺路线路线简述

• 551-93-9 = 853029-57-9
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: 1,4-Dioxane; Rt -> -10 °C; Overnight,-10 °C1.2 Solvents: 1,4-Dioxane; -10 °C; 1 H,-10 °C1.3 Reagents: Sodium Hydroxide; Neutralized,12 °C2.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide; 6 H,65 °C
  标题:Selective Inhibitors Of Fibroblast Activation Protein (Fap) With A Xanthine Scaffold
  作者:Jansen,Koen; Et Al
  参考文献:Medchemcomm 日期:2014 卷标:5(11) 页码:1700-1707]
  
  93703-24-3 + 3355-28-0 = 853029-57-9
  反应条件:1.1 Reagents: Diisopropylethylamine Catalysts: Tetrabutylammonium Bromide Solvents: Acetonitrile; 12 H,80 °C2.1 Reagents: Potassium Carbonate Catalysts: Tetrabutylammonium Bromide Solvents: N-Methyl-2-Pyrrolidone; 14 H,60 °C
  标题:Process Development And Optimization Of Linagliptin Aided By The Design Of Experiments (Doe)
  作者:Wang,Hailong; Et Al
  参考文献:Organic Process Research & Development 日期:2022 卷标:26(12) 页码:3254-3264]
  
  666816-98-4 + 109113-72-6 = 853029-57-9
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide; 6 H,Rt
  标题:8-(3-(R)-Aminopiperidin-1-Yl)-7-But-2-Ynyl-3-Methyl-1-(4-Methyl-Quinazolin-2-Ylmethyl)-3,7-Dihydropurine-2,6-Dione (Bi 1356),A Highly Potent,Selective,Long-Acting,And Orally Bioavailable Dpp-4 Inhibitor For The Treatment Of Type 2 Diabetes
  作者:Eckhardt,Matthias; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2007 卷标:50(26) 页码:6450-6453]
  
  551-93-9 = 853029-57-9
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: 1,4-Dioxane2.1 Reagents: Sodium Carbonate Solvents: N-Methyl-2-Pyrrolidone
  标题:Identification,Isolation,Characterization,And Uhplc Quantification Of Potential Genotoxic Impurities In Linagliptin
  作者:Huang,Yiwen; Et Al
  参考文献:Journal Of Separation Science 日期:2018 卷标:41(21) 页码:3985-3994]
  
  551-93-9 = 853029-57-9
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: 1,4-Dioxane; 2 H,6 °C2.1 Reagents: Sodium Carbonate Solvents: N-Methyl-2-Pyrrolidone; 2 H,140 °C
  标题:Synthesis And Characterization Of Process-Related Impurities Of Antidiabetic Drug Linagliptin
  作者:Huang,Yiwen; Et Al
  参考文献:Molecules 日期:2016 卷标:21(8) 页码:1041/1-1041/10

海关参考信息

• 2901292000-乙炔
  2902200000-苯
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
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专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管