CAS: 936-05-0; (1-Methyl-5-Nitro-1H-Imidazol-2-yl)Methanol

• 英文名称(1-Methyl-5-Nitro-1H-Imidazol-2-yl)Methanol
• 中文名称1-甲基-5-硝基-2-羟甲基咪唑
• IUPAC名称(1-methyl-5-nitro-1H-imidazol-2-yl)methanol
• 其它别名Imidazole-2-methanol,1-methyl-5-nitro- (7CI,8CI); 1-Methyl-2-hydroxymethyl-5-nitroimidazole; 1-Methyl-5-nitro-2-imidazolemethanol; 2-Hydroxymethyl-1-methyl-5-nitroimidazole; Hydroxydimetridazole
• CAS编号936-05-0
• MFCD编号:MFCD00159675
• EINECS号:213-312-9
• FDA UNII编号:D4DG80JB2E
• 分子式:C5H7N3O3
• 分子量:157.13
• 产品CID: 1975624
• 产品分类有机原料→分子砌块→芳杂环类化合物→咪唑类化合物

• 相似结构搜索
• 产品信息参考;;
• InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
• InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3…
• 计算化学: 氢键受体数5.0氢键供体数1.0可旋转键数2.0

相似化合物

物理性质

• 熔点115-116°C
• 沸点422.2°C at 760 mmHg
• 闪点188.5±22.3 °C
• 密度1.5±0.1 g/cm3
• pKa:13.31±0.10(预测)
• PSA:81.19
• LogP:-0.1794
• 折射率1.634
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性DMF: 30 mg/mL; DMSO: 30 mg/mL; Ethanol: 3 mg/mL; Pbs (Ph 7.2): 1 mg/mL
• 外观形态淡黄色至黄色至橙色固体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用作防治原生动物感染的硝基甲基氮醇药物.

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)
  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2A
  致癌性 类别2
  致突变性 类别2
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  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.
  H351 |怀疑致癌.
  H341 |怀疑导致遗传缺陷.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• UN编号NONH for all modes of transport
• 安全声明H303+H313+H110
• 危险类别码R36/37/38: irritating to eyes, respiratory tract and skin
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 1564-49-4 = 936-05-0
  反应条件:1.1 Reagents: Lithium Borohydride Solvents: Tetrahydrofuran; Rt; 20 H,Rt1.2 Reagents: Potassium Carbonate Solvents: Water; 1 H,Rt
  标题:Hypoxia-Activated Prodrugs For Treating Cancer
  参考文献:World Intellectual Property Organization]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Water; 2.5 H,130 °C; 6.6 H,140 °C
  标题:Nitroreductase-Mediated Release Of Inhibitors Of Lysine-Specific Demethylase 1 (Lsd1) From Prodrugs In Transfected Acute Myeloid Leukaemia Cells
  作者:Herrlinger,Eva-Maria; Hau,Mirjam; Redhaber,Desiree Melanie; Greve,Gabriele; Willmann,Dominica; Et Al
  参考文献:Chemrxiv 日期:2019 卷标:1 页码:1-48]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide
  标题:Expanded Therapeutic Potential In Activity Space Of Next-Generation 5-Nitroimidazole Antimicrobials With Broad Structural Diversity
  作者:Miyamoto,Yukiko; Kalisiak,Jaroslaw; Korthals,Keith; Lauwaet,Tineke; Cheung,Dae Young; Et Al
  参考文献:Proceedings Of The National Academy Of Sciences Of The United States Of America 日期:2013 卷标:110(43) 页码:17564-17569]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Synthesis Of Cytotoxic Nucleoside Analogs And Their Use As Prodrugs In The Treatment Of Cell Proliferation Disorders
  参考文献:World Intellectual Property Organization]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Design,Synthesis And Evaluation Of Imidazolylmethyl Carbamate Prodrugs Of Alkylating Agents
  作者:Hay,Michael P.; Wilson,William R.; Denny,William A.
  参考文献:Tetrahedron 日期:2000 卷标:56(4) 页码:645-657]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Radical-Nucleophilic Substitution (Srn1) Reactions. Part 5. Anions Of Nitroimidazoles In Srn1 And Oxidative Addition Reactions
  作者:Adebayo,Adelaide T. O. M.; Bowman,W. Russell; Salt,W. G.
  参考文献:Journal Of The Chemical Society 日期:1987 卷标:(12) 页码:2819-27]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Synthesis Of Antiprotozoal Ronidazole
  作者:Ni,Zhong; Zhang,Wenlan; Fu,Juan; Wang,Shushan
  参考文献:Yiyao Gongye 日期:1986 卷标:17(9) 页码:397-8]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Chemotherapeutically Active Nitro Compounds. 4.5-Nitroimidazoles. Part Iii
  作者:Winkelmann,E.; Raether,W.
  参考文献:Arzneimittel-Forschung 日期:1978 卷标:28(5) 页码:739-49]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:1-Alkyl-2-Hydroxymethyl-5-Nitroimidazoles
  参考文献:Federal Republic Of Germany]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide; 48 H,110 °C
  标题:2,4-Disubstituted 5-Nitroimidazoles Potent Against Clostridium Difficile
  作者:Spitz,Cedric; Mathias,Fanny; Pechine,Severine; Doan,Tri Hanh Dung; Innocent,Jean; Et Al
  参考文献:Chemmedchem 日期:2019 卷标:14(5) 页码:561-569]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide; 48 H,130 °C
  标题:Environmentally-Friendly Synthesizing Method Of Ronidazole And Its Deuterated Derivative
  参考文献:China]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide; 48 H,140 °C
  标题:Compounds Containing 2-Substituted Imidazole Ring For Treatment Against Human African Trypanosomiasis
  作者:Samant,Bhupesh S.; Sukhthankar,Mugdha G.
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2011 卷标:21(3) 页码:1015-1018]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide; 48 H,140 °C
  标题:Synthesis And Biological Activity Of Nitro Heterocycles Analogous To Megazol,A Trypanocidal Lead
  作者:Chauviere,Gerard; Bouteille,Bernard; Enanga,Bertin; De Albuquerque,Cristina; Croft,Simon L.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2003 卷标:46(3) 页码:427-440]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide; 24 H,100 °C
  标题:Preparation Of N-Protected Amines As Antitumor Prodrugs
  参考文献:World Intellectual Property Organization]
  
  4750-57-6 = 936-05-0
  反应条件:1.1 Reagents: Sodium Borohydride Solvents: Ethanol; Cooled; 3 H,Rt1.2 Reagents: Ammonium Chloride Solvents: Water; Rt
  标题:Compound Derived From Tripterygium Wilfordii,And Application Thereof
  参考文献:China]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Water; 5 H,0.2 Mpa,Rt -> 130 °C
  标题:Process For The Preparation Of Hydroxydimetridazole Via Addition Reaction Of 1-Methyl-5-Nitroimidazole With Formaldehyde In Water
  参考文献:China]
  
  3034-42-2 = 936-05-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide
  标题:Expanded Therapeutic Potential In Nitroheteroaryl Antimicrobials
  参考文献:World Intellectual Property Organization]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Phosphoramidate Alkylator Prodrugs And Their Preparation,Pharmacokinetics And Use In The Treatment Of Cancer And Hyperproliferative Diseases
  参考文献:World Intellectual Property Organization]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:Synthesis And Schistosomicidal Activity Of 4-Methyl-5-(Arylvinyl)-1,2-Dithiole-3-Thiones
  作者:Abdaly,Fouad; Vaccher,Claude; Berthelot,Pascal; Debaert,Michel; Luyckx,Michel; Et Al
  参考文献:Farmaco 日期:1991 卷标:46(1) 页码:63-73]
  
  = 936-05-0 [标题:Reaction Conditions
  标题:1-Alkyl-2-(Pyridylthiomethyl)-5-Nitroimidazoles
  参考文献:Federal Republic Of Germany

海关参考信息

• 2905110000-甲醇
  2904209090-其他仅含硝基或亚硝基衍生物
• 💡 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。
• 详情请参考：📖 海关编码查询和海关进出口税则

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