CAS: 84905-80-6; 4-Chloro-5H-Pyrrolo[3,2-D]Pyrimidine

• 英文名称4-Chloro-5H-Pyrrolo[3,2-D]Pyrimidine
• 中文名称4-氯-5H-吡咯并[3,2-d]嘧啶
• IUPAC名称4-chloro-5H-pyrrolo[3,2-d]pyrimidine
• 其它别名4-氯-5H-吡咯[3,2-D]并嘧啶; 4氯吡咯并23D嘧啶; 6-Chloro-9-Deaza-7H-Purine, 4-Chloro-3H,5H-Pyrrolo[3,2-D]Pyrimidine, 4-Chloropyrrolopyrimidine; 4-Chloro-5H-Pyrrolo[3,2-D]Pyrimidine
• CAS编号84905-80-6
• MFCD编号:MFCD06658411
• EINECS号:632-937-1
• FDA UNII编号:B42CDU5ZGK
• 分子式:C6H4ClN3
• 分子量:153.57
• 产品CID: 1840314
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡咯类化合物

• 相似结构搜索
• InChIKey: ZGJDDWOXVGDTSP-UHFFFAOYSA-N
• InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数0.0

相似化合物

物理性质

• 熔点325.9°C
• 沸点325.9±22.0 °C at 760 mmHg
• 闪点180.7 °C
• 密度1.531±0.06 g/cm3(预测)
• pKa:11.58±0.40(预测)
• PSA:41.57
• LogP:1.6113
• 外观形态类白色固体
• 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制造含有抗菌和抗菌活性化合物的化合物的氯化YRROLOPYRIMIDINE.

MSDS等安全信息

• GHS象形图
• GHS符号GHS06;
  注释: Skull and crossbones
• 危险类别急性毒性 类别3(经口)
  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
  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)
  严重眼刺激 类别2A
• 警示词Danger(危险)
• 危险描述H301 |吞咽会中毒.
  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.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• 安全声明H301 (95%)H315 (100%)H319 (100%)

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 4-Chloro-5H-Pyrrolo[3,2-D] Pyrimidine 主要起始原料 1,5-Dihydro-4H-Pyrrolo[3,2-D]Pyrimidin-4-One
• 5655-01-6 = 84905-80-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride; 3 H,Reflux; Cooled1.2 Reagents: Sodium Hydroxide; Ph 6,Cooled
  标题:Aromatic N Versus Aromatic F: Bioisosterism Discovered In Rna Base Pairing Interactions Leads To A Novel Class Of Universal Base Analogs
  作者:Koller,Alrun N.; Bozilovic,Jelena; Engels,Joachim W.; Gohlke,Holger
  参考文献:Nucleic Acids Research 日期:2010 卷标:38(9) 页码:3133-3146]
  
  5655-01-6 = 84905-80-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride; 1 H,Reflux; Reflux -> 35 °C; Cooled1.2 Reagents: Ammonium Hydroxide Solvents: Water; Ph 7.0 - 8.5,Cooled
  标题:Development Of A Practical Synthesis Of A Purine Nucleoside Phosphorylase Inhibitor: Bcx-4208
  作者:Kamath,Vivekanand P.; Juarez-Brambila,Jesus J.; Morris,Christopher B.; Winslow,Christopher D.; Morris,Philip E.
  参考文献:Organic Process Research & Development 日期:2009 卷标:13(5) 页码:928-932]
  
  5655-01-6 = 84905-80-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride; 5 H,Reflux1.2 Reagents: Sodium Hydroxide,Water Solvents: Water; Neutralized,Cooled
  标题:Synthesis Of Immucillins Bcx-1777 And Bcx-4430 From A Common Precursor
  作者:Krishnakumar,K. A.; Lankalapalli,Ravi S.
  参考文献:European Journal Of Organic Chemistry 日期:2022 卷标:2022(25)]
  
  5655-01-6 = 84905-80-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride; 90 Min,Reflux
  标题:Novel Substituted Purine Isosteres: Synthesis,Structure-Activity Relationships And Cytotoxic Activity Evaluation
  作者:Dimitrakis,Spyridon; Gavriil,Efthymios-Spyridon; Pousias,Athanasios; Lougiakis,Nikolaos; Marakos,Panagiotis; Et Al
  参考文献:Molecules 日期:2022 卷标:27(1)]
  
  5655-01-6 = 84905-80-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride; 4 H,100 °C1.2 Reagents: Sodium Bicarbonate Solvents: Water; Neutralized,Cooled
  标题:An Access To The β-Anomer Of 4'-Thio-C-Ribonucleosides: Hydroboration Of 1-C-Aryl- Or 1-C-Heteroaryl-4-Thiofuranoid Glycals And Its Regiochemical Outcome
  作者:Haraguchi,Kazuhiro; Horii,Chikafumi; Yoshimura,Yuichi; Ariga,Fumiko; Tadokoro,Aya; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2011 卷标:76(21) 页码:8658-8669

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