CAS: 931-86-2; 6-Amino-1,3,5-Triazin-2(1H)-One

• 英文名称6-Amino-1,3,5-Triazin-2(1H)-One
• 中文名称5-氮杂胞嘧啶水合物
• IUPAC名称6-amino-1,3,5-triazin-2(1H)-one
• 其它别名4-Amino-1
• CAS编号931-86-2
• MFCD编号:MFCD00006033
• EINECS号:213-242-9
• FDA UNII编号:C5UW4MS7VR
• 分子式:C3H4N4O
• 分子量:112.09
• 产品CID: 1970298
• 产品分类医药中间体 → 嘧啶类化合物

• 相似结构搜索
• 产品信息参考;;
• InChIKey: MFEFTTYGMZOIKO-UHFFFAOYSA-N
• InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)…
• 计算化学: 氢键受体数1.0氢键供体数2.0可旋转键数0.0

物理性质

• 熔点300 °C
• 沸点503.1 °C at 760 mmHg
• 闪点258.1 °C
• 密度1.86
• pKa:7.61±0.10(预测)
• PSA:84.66
• LogP:-2.33
• 折射率1.801
• 溶解性Aqueous Base (Slightly, Heated), DMSO (Slightly, Heated)
• 敏感性常温常压下稳定，避免强氧化剂接触
• 外观形态白色至类白色固体
• 储存条件请置于阴暗处, 惰性气氛中,2-8°C
• 产品应用该化合物用于设计新型抗病毒药物和抗豆类药物候选药物最有效的仿真细胞药物.
• 性质描述熔点300°C

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)
  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(经皮)
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H332 |吸入有害.
  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.
  H312 |皮肤接触有害.
• 防范说明P301+P312+P330
• UN编号NONH for all modes of transport
• 危险品标志Xi,Xn
• 安全声明22-24/25-36-26
• 危险类别码20/21/22-36/37/38
• WGK Germany3

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 5-Azacytosine 主要起始原料 Ethanimidamide, N-Cyano- And Ethyl Formate
• 4637-24-5 + 141-83-3 = 931-86-2
  反应条件:1.1 Reagents: Sodium Methoxide Solvents: Methanol; Rt -> 45 °C; 4 H,45 °C; 45 °C -> Rt1.2 Reagents: Formic Acid Solvents: Water
  标题:Preparation Of 5-Azacytosine Via The Condensation Of Amidinourea Formate And N,N-Dimethylformamidedialkylacetals
  参考文献:Germany]
  
  461-58-5 = 931-86-2
  反应条件:1.1 Solvents: Water; 6 H,120 - 130 °C
  标题:Synthesis And Structural Elucidation Of Substituted S-Triazines
  作者:Deshmukh,A. Y.; Rathod,D. B.; Tayade,D. T.; Bhagwatkar,R. A.; Patil,S. U.
  参考文献:Asian Journal Of Chemistry 日期:2010 卷标:22(10) 页码:8252-8254]
  
  926-72-7 = 931-86-2 [标题:Reaction Conditions
  标题:Preparation Of 5-Azacytosines As Antisecretory Agents,Ulcer Inhibitors And Cytostatic Intermediates
  参考文献:Czechoslovakia]
  
  461-58-5 = 931-86-2
  反应条件:1.1 Solvents: Water; 6 H,130 °C
  标题:Synergistic Oxygen Substitution And Heterostructure Construction In Polymeric Semiconductors For Efficient Water Splitting
  作者:Chen,Li; Wang,Yuze; Wu,Chongbei; Yu,Guanhang; Yin,Yue; Et Al
  参考文献:Nanoscale 日期:2020 卷标:12(25) 页码:13484-13490]
  
  461-58-5 = 931-86-2
  反应条件:1.1 Rt -> 60 °C; 4 - 5 H,< 60 °C; 4 H,50 - 60 °C; 60 °C -> 120 °C; 1.5 H,110 - 120 °C1.2 Reagents: Acetic Anhydride; 100 - 110 °C; 45 Min,100 - 110 °C; 100 - 110 °C; 110 °C -> Reflux; 2 H,Reflux; Reflux -> 70 °C1.3 Reagents: Ethanol
  标题:Preparation Method Of 5-Azacytosine
  参考文献:China]
  
  461-58-5 + 4637-24-5 = 931-86-2
  反应条件:1.1 Reagents: Formic Acid; 28 °C; 28 °C -> 76 °C; 76 °C -> 110 °C; 10 - 15 Min,110 °C; 110 °C -> 40 °C1.2 Reagents: Sodium Methoxide Solvents: Methanol; 25 - 30 °C; 5 Min1.3 28 °C; 28 °C -> 50 °C; 4 H,45 - 50 °C; 50 °C -> 35 °C1.4 Reagents: Formic Acid; Ph 6 - 7
  标题:Azacytidine Process And Polymorphs
  参考文献:World Intellectual Property Organization]
  
  = 931-86-2 [标题:Reaction Conditions
  标题:Method For Preparing,Separating And Purifying Decitabine
  参考文献:China]
  
  141-83-3 = 931-86-2
  反应条件:1.1 Reagents: Sodium Methoxide Solvents: Methanol,Dimethylformamide,Dimethylacetamide; 4 H,40 - 50 °C1.2 Solvents: Water; Rt
  标题:An Improved And Scalable Process For The Synthesis Of 5-Azacytidine: An Antineoplastic Drug
  作者:Vujjini,Satish Kumar; Varanasi,Ganesh; Arevelli,Srinivas; Kandala,Sreenatha Charyulu; Tirumalaraju,Satyanarayana Raju; Et Al
  参考文献:Organic Process Research & Development 日期:2013 卷标:17(2) 页码:303-306]
  
  461-58-5 = 931-86-2
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid; Rt -> 110 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 30 Min
  标题:Synthetic Method Of 5-Azacytosine From Dicyandiamide And Formic Acid By High-Pressure Reaction In Presence Of P-Toluenesulfonic Acid As Catalyst
  参考文献:China]
  
  461-58-5 = 931-86-2
  反应条件:1.1 Rt; Rt -> 120 °C; 20 Min,118 - 120 °C1.2 Reagents: Ethanol; 3 H,150 °C
  标题:Study On Synthesis And Activity Of 5-Aza-5'-Deoxycytidine On Skov3
  作者:Li,Feilong; Zhan,Didi; Li,Jun; Tang,Wenjian; Jin,Yong; Et Al
  参考文献:Anhui Yike Daxue Xuebao 日期:2011 卷标:46(9) 页码:901-904]
  
  141-83-3 = 931-86-2
  反应条件:1.1 Solvents: Dimethylformamide; 90 Min,130 °C; 130 °C -> Rt
  标题:Synthesis And Antiproliferative Activities Of 5-Azacytidine Analogs In Human Leukemia Cells
  作者:Guo,Gang; Li,Gang; Liu,Dan; Yang,Qian-Jiao; Liu,Yu; Et Al
  参考文献:Molecules 日期:2008 卷标:13(7) 页码:1487-1500]
  
  461-58-5 = 931-86-2
  反应条件:1.1 Rt -> 115 °C; 120 Min,115 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 30 Min,Rt -> Reflux1.3 Reagents: Ammonia Solvents: Water; Ph 6
  标题:Synthesis Method Of 5-Azacytosine Using Dicyandiamide
  参考文献:China]
  
  461-58-5 = 931-86-2 [标题:Reaction Conditions
  标题:Synthesis And Antitumor Activity Of 5-Aza-5'-Deoxycytidine
  作者:Lin,Zhicai; Li,Jun; Tang,Wenjian; Tang,Minfang; Zhang,Yilong; Et Al
  参考文献:Anhui Yike Daxue Xuebao 日期:2010 卷标:45(5) 页码:634-637]
  
  461-58-5 = 931-86-2
  反应条件:1.1 4 Min,Heated
  标题:Solvent-Free Synthesis Of 5-Azacytosine With Microwave Activation
  作者:Qu,Gui-Rong; Liu,Qi-Bin; Li,Yong
  参考文献:Chemistry: An Indian Journal 日期:2005 卷标:2(2) 页码:45-46]
  
  461-58-5 = 931-86-2
  反应条件:1.1 20 Min,118 - 120 °C; 120 Min,145 °C
  标题:Synthesis Of 5-Azacytosine
  作者:Zhang,Wen-Sheng; Shen,Yan-Hong; Liu,Qi-Bin; Feng,Feng; Qu,Gui-Rong
  参考文献:Wuhan Daxue Xuebao 日期:2003 卷标:49(4) 页码:454-456]
  
  461-58-5 = 931-86-2
  反应条件:1.1 20 Min,120 °C; Cooled1.2 Reagents: Ethanol; 145 Min,145 °C
  标题:Improved Synthesis Of Azacytidine
  作者:Guo,Gang; Yang,Qianjiao; Zhao,Lihui; Liu,Dan; Zhao,Linxiang
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2008 卷标:18(5) 页码:377-378]
  
  = 931-86-2
  反应条件:1.1 Reagents: Iron,Hydrochloric Acid
  标题:Capecitabine Medicinal Precursor Compound,Preparation Method And Medical Use
  参考文献:China]
  
  141-83-3 = 931-86-2
  反应条件:1.1 Solvents: Dimethylformamide; 1.5 H,155 °C; Overnight,Rt
  标题:Process For Preparing Azacytidine Intermediates
  参考文献:World Intellectual Property Organization]
  
  = 931-86-2 [标题:Reaction Conditions
  标题:A New Process For Deprotection Of Acetyl And Benzoyl Groups In Synthesis Of Azacitidine
  作者:Kumar,Srujana Suneel; Sethuraman,V.
  参考文献:Asian Journal Of Chemistry 日期:2018 卷标:30(7) 页码:1521-1524]
  
  = 931-86-2 [标题:Reaction Conditions
  标题:Method For Preparing Decitabine From 2-Deoxy-D-Ribose
  参考文献:China

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