CAS: 87-42-3; 6-Chloro-7H-Purine

• 英文名称6-Chloro-7H-Purine
• 中文名称6-氯嘌呤
• IUPAC名称6-chloro-7H-purine
• 其它别名6氯嘌呤; 6-Chloro-9H-Purine
• CAS编号87-42-3
• MFCD编号:MFCD00005570
• EINECS号:201-745-6
• 分子式:C5H3ClN4
• 分子量:154.56
• 产品CID: 1880946
• 产品分类有机原料→分子砌块→芳杂环类化合物→嘌呤类化合物

• 相似结构搜索
• InChIKey: ZKBQDFAWXLTYKS-UHFFFAOYSA-N
• InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)…
• 计算化学: 氢键受体数3.0氢键供体数1可旋转键数0

物理性质

• 熔点>300°C
• 沸点254.17 °C at 760 mmHg
• 闪点89.655±30.11 °C
• 密度1.7±0.1 g/cm3
• pKa:7.47±0.20(预测)
• PSA:54.46
• LogP:1.0063
• 折射率1.740
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性5 G/l
• 外观形态黄橙色结晶
• 储存条件置于阴暗处,密封, 常温干燥保存
• 产品应用嘌呤类产品中间体.
• 性质描述淡黄色结晶.熔点300°C质量标准外观 淡黄色结晶体含量 ≥99分解点≥300°C水分 ≤0.3

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别急性毒性 类别4(经口)
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P264-P270-P330-P501
• 危险等级IRRITANT
• UN编号NONH for all modes of transport
• 危险品标志Xn,Xi
• 安全声明26-36-36/37/39
• 危险类别码22-36/37/38-20/21/22
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 68-94-0 = 87-42-3
  反应条件:1.1 Reagents: Triphosgene Catalysts: 4-(Dimethylamino)Pyridine Solvents: Thionyl Chloride; Reflux; > 1 H,Reflux1.2 Reagents: Water; 0 °C1.3 Reagents: Sodium Carbonate Solvents: Water; Ph 8 - 9
  标题:Efficient Phosphorus-Free Chlorination Of Hydroxy Aza-Arenes And Their Application In One-Pot Pharmaceutical Synthesis
  作者:Wang,Jian; Et Al
  参考文献:Organic Process Research & Development 日期:2020 卷标:24(2) 页码:146-153]
  
  68-94-0 = 87-42-3
  反应条件:1.1 Reagents: N,N-Dimethylaniline,Phosphorus Oxychloride; 20 - 30 Min,Rt1.2 Rt -> 80 °C; 80 °C -> 95 °C; 10 - 15 Min,120 - 125 °C; 125 °C -> 15 °C1.3 Reagents: Hydrochloric Acid Solvents: Ethanol; > 30 °C1.4 Solvents: Water; < 25 °C1.5 Reagents: Ammonia Solvents: Water; 15 - 20 Min,Ph 10 - 10.5,10 - 15 °C1.6 Reagents: Hydrochloric Acid Solvents: Water; Ph 1 - 1.5,10 - 15 °C
  标题:Reactions Of Adenine And Its N-Exo Substituted Analogues With Phenyl Glycidyl Ether
  作者:Neporozhneva,O. V.; Et Al
  参考文献:Russian Journal Of General Chemistry 日期:2020 卷标:90(12) 页码:2248-2254]
  
  68-94-0 = 87-42-3
  反应条件:1.1 Catalysts: Dimethylformamide Solvents: 1,2-Dichloroethane,Chlorobenzene; 0 - 5 °C; 0.5 H,0 - 5 °C1.2 4 H,0 - 5 °C; 0.5 H,Rt; Rt -> Reflux; 3 H,Reflux
  标题:Method For Synthesis Of 6-Chloropurine From Bis(Trichloromethyl) Carbonate And Hypoxanthine
  参考文献:China]
  
  7501-32-8 = 87-42-3
  反应条件:1.1 Catalysts: Triethyl Phosphite,(T-4)-Dichlorobis(2-Propanolato)Titanium
  标题:Triethyl Phosphite
  作者:Piscopio,Anthony D.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001]
  
  4316-98-7 = 87-42-3
  反应条件:1.1 Reagents: Acetic Anhydride Solvents: Acetic Anhydride
  标题:Synthesis Of Potential Anticancer Agents. I. Chloropurines
  作者:Montgomery,John A.
  参考文献:Journal Of The American Chemical Society 日期:1956 卷标:78 页码:1928-30]
  
  2151101-94-7 = 87-42-3
  反应条件:1.1 Reagents: Trimethylsilyl Triflate Solvents: Chloroform-D; 5 H,50 °C
  标题:A One-Pot Synthesis Of Highly Functionalized Purines
  作者:Zelli,Renaud; Et Al
  参考文献:Organic Letters 日期:2017 卷标:19(23) 页码:6360-6363]
  
  100191-43-3 + 75-12-7 = 87-42-3 [标题:Reaction Conditions
  标题:Product Class 17: Purines
  作者:Seela,F.; Et Al
  参考文献:Science Of Synthesis 日期:2004 卷标:16 页码:945-1108]
  
  188596-19-2 + 598-41-4 = 87-42-3 [标题:Reaction Conditions
  标题:Product Class 17: Purines
  作者:Seela,F.; Et Al
  参考文献:Science Of Synthesis 日期:2004 卷标:16 页码:945-1108]
  
  4316-98-7 = 87-42-3
  反应条件:1.1 25 H,0 °C1.2 Reagents: Phosphorus Oxychloride Solvents: Dimethylformamide; 2 H,25 °C1.3 Reagents: Sodium Bicarbonate Solvents: Water2.1 Reagents: Trimethylsilyl Triflate Solvents: Chloroform-D; 5 H,50 °C
  标题:A One-Pot Synthesis Of Highly Functionalized Purines
  作者:Zelli,Renaud; Et Al
  参考文献:Organic Letters 日期:2017 卷标:19(23) 页码:6360-6363]
  
  408531-05-5 = 87-42-3
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride; Rt -> 105 °C; 5 H,105 °C
  标题:A Novel Method For Preparation Of 6-Chloropurine From Acetyl Hypoxanthine
  作者:Zhang,Junjie; Et Al
  参考文献:Jingxi Huagong Zhongjianti 日期:2012 卷标:42(1) 页码:40-42]
  
  7501-32-8 = 87-42-3
  反应条件:1.1 Reagents: Triethyl Phosphite Catalysts: (T-4)-Dichlorobis(2-Propanolato)Titanium
  标题:Triethyl Phosphite
  作者:Piscopio,Anthony D.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2005 卷标:1 页码:1-8]
  
  4316-98-7 = 87-42-3 [标题:Reaction Conditions
  标题:Product Class 17: Purines
  作者:Seela,F.; Et Al
  参考文献:Science Of Synthesis 日期:2004 卷标:16 页码:945-1108]
  
  315-30-0 = 87-42-3
  反应条件:1.1 Reagents: Phosphorus Oxychloride Solvents: Dimethylformamide; 12 H,80 °C; 0 °C1.2 Reagents: Sodium Bicarbonate Solvents: Water; Neutralized
  标题:Structure-Metabolism Relationships In Human-Aox: Chemical Insights From A Large Database Of Aza-Aromatic And Amide Compounds.
  作者:Lepri,Susan; Et Al
  参考文献:Proceedings Of The National Academy Of Sciences Of The United States Of America 日期:2017 卷标:114(16)]
  
  45738-97-4 = 87-42-3 [标题:Reaction Conditions
  标题:6-Chloropurine
  参考文献:Japan]
  
  45738-97-4 = 87-42-3 [标题:Reaction Conditions
  标题:4-Benzoylpyrazole Derivatives
  参考文献:Federal Republic Of Germany]
  
  = 87-42-3 [标题:Reaction Conditions
  标题:Product Class 17: Purines
  作者:Seela,F.; Et Al
  参考文献:Science Of Synthesis 日期:2004 卷标:16 页码:945-1108

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• ➥ 防范代码详解
• ➥ 危险代码说明
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