CAS: 94413-64-6; Methyl 2-Cyanoisonicotinate

• 英文名称Methyl 2-Cyanoisonicotinate
• 中文名称2-氰基-4-吡啶羧酸甲酯
• IUPAC名称methyl 2-cyanoisonicotinate
• 其它别名2-Cyano Pyridine(2-氰基吡啶); Methyl 2-Cyanopyridine-4-Carboxylate
• CAS编号94413-64-6
• MFCD编号:MFCD07367894
• EINECS号:833-113-6
• 分子式:C8H6N2O2
• 分子量:162.15
• 产品CID: 1994570
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡啶类化合物

• 相似结构搜索
• InChIKey: ORVHMLCJEKDDAX-UHFFFAOYSA-N
• InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,1H3…
• 计算化学: 氢键受体数4.0氢键供体数0.0可旋转键数1.0

相似化合物

物理性质

• 熔点107-109°C
• 沸点296.6°C at 760 mmHg
• 闪点133.2±23.2 °C
• 密度1.3±0.1 g/cm3
• pKa:-2.43±0.10(预测)
• PSA:62.98
• LogP:0.73988
• 折射率1.536
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Slightly Soluble In Water (6.2 G/l) (25°c).
• 外观形态浅棕色固体
• 储存条件惰性气氛,室温

MSDS等安全信息

• GHS符号GHS07
• 危险类别急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  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
• 警示词Warning
• 危险描述H332 |吸入有害.
  H312 |皮肤接触有害.
  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.
• 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6.1
• 危险品标志Xi

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 2-Cyano-4-Pyridine Carboxylic Acid Methyl Ester 主要起始原料 Methylisonicotinate-N-Oxide And Zinc Cyanide (Zn(Nc)) (9CI)
• 3783-38-8 + 7677-24-9 = 94413-64-6
  反应条件:1.1 Catalysts: Dimethylcarbamoyl Chloride Solvents: Dichloromethane; 30 °C; 8 H,30 °C1.2 Reagents: Sodium Carbonate Solvents: Water; Neutralized
  标题:Cost-Effective Synthetic Method Of 2-Cyano-4-Methyl Pyridinecarboxylate Using 4-Cyanopyridine
  参考文献:China]
  
  2459-09-8 + 7677-24-9 = 94413-64-6
  反应条件:1.1 Reagents: Trifluoromethanesulfonic Anhydride Solvents: Chloroform; Rt; 1 H,Rt1.2 3 H,60 °C; < 60 °C1.3 Reagents: 4-Methylmorpholine; 17 H,60 °C; 60 °C -> Rt1.4 Reagents: Sodium Bicarbonate Solvents: Water; Rt
  标题:C-H Cyanation Of 6-Ring N-Containing Heteroaromatics
  作者:Elbert,Bryony L.; Farley,Alistair J. M.; Gorman,Timothy W.; Johnson,Tarn C.; Genicot,Christophe; Et Al
  参考文献:Chemistry - A European Journal 日期:2017 卷标:23(59) 页码:14733-14737]
  
  1379342-46-7 = 94413-64-6
  反应条件:1.1 Reagents: Trifluoroacetic Anhydride,Diisopropylethylamine Solvents: Ethyl Acetate; 30 °C; 4 H,30 °C1.2 Reagents: Water; 1 H,30 °C1.3 Reagents: Potassium Carbonate Solvents: Water; Neutralized
  标题:Preparation Of Tpiroxostat Crystal Form I
  参考文献:China]
  
  26156-48-9 = 94413-64-6
  反应条件:1.1 Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Dimethylformamide; 2.5 H,120 °C; 120 °C -> Rt1.2 Solvents: Water; 30 Min,Rt
  标题:Active Agent Prodrugs With Heterocyclic Linkers
  参考文献:World Intellectual Property Organization]
  
  15905-18-7 = 94413-64-6
  反应条件:1.1 Reagents: Dimethyl Sulfate; Rt -> 70 °C; 2 H,65 - 70 °C1.2 Solvents: Water; 0 °C; 1 H,0 °C; 0 °C -> Rt; Overnight,Rt
  标题:Preparation Of Azabicyclic α7 Nicotinic Acetylcholine Agonists For The Treatment Of Glaucoma And Retinal Neuropathy
  参考文献:World Intellectual Property Organization]
  
  15905-18-7 = 94413-64-6
  反应条件:1.1 Reagents: Dimethyl Sulfate; 2 H,65 - 70 °C; Cooled1.2 Solvents: Water; 0 °C; 1 H,0 °C; 0 °C -> Rt; Overnight,Rt
  标题:Preparation Of N-(Azabicyclyl)Arylamides For Therapeutic Use As Nicotinic Acetylcholine Receptor Agonists
  参考文献:World Intellectual Property Organization]
  
  16830-24-3 = 94413-64-6
  反应条件:1.1 Reagents: Acetyl Chloride,Sodium Nitrite Solvents: 1,4-Dioxane; 11 H,140 °C; 140 °C -> Rt1.2 Reagents: Tert-Butyl Hydroperoxide,Sodium Carbonate Solvents: Water; Rt
  标题:Direct Transformation Of Nitrogen-Containing Methylheteroarenes To Heteroaryl Nitrile By Sodium Nitrite
  作者:Jiang,Chenhui; Chen,Yuqin; Gao,Pan; Zhang,Shuwei; Jia,Xiaodong; Et Al
  参考文献:Organic Letters 日期:2022 卷标:24(34) 页码:6341-6345]
  
  2459-09-8 = 94413-64-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride Solvents: Dimethylformamide; 0.5 °C; 6 H,0.5 °C1.2 Reagents: Iodine,Ammonia Solvents: Water; 3 H,20 - 25 °C
  标题:Process For Preparation Of Topiroxostat
  参考文献:China]
  
  100-70-9 = 94413-64-6
  反应条件:1.1 Reagents: Tetrabutylammonium Iodide,Potassium Tert-Butoxide Solvents: N-Methyl-2-Pyrrolidone; 48 H,20 - 21 °C1.2 3 H,65 °C
  标题:Electrochemical Reactor Dictates Site Selectivity In N-Heteroarene Carboxylations
  作者:Sun,Guo-Quan; Yu,Peng; Zhang,Wen; Zhang,Wei; Wang,Yi; Et Al
  参考文献:Nature (London 日期:2023 卷标:615(7950) 页码:67-72]
  
  3783-38-8 = 94413-64-6
  反应条件:1.1 Reagents: Dimethylcarbamoyl Chloride Catalysts: Cuprous Iodide Solvents: Acetonitrile; 5 H,80 °C
  标题:Preparation Method Of 4-[5-(Pyridin-4-Yl)-1H-[1,2,4]Triazol-3-Yl]Pyridine-2-Carbonitrile Used For Treating Gout And Hyperuricemia
  参考文献:China]
  
  161233-97-2 = 94413-64-6
  反应条件:1.1 Reagents: Thionyl Chloride; 3 H,Rt; 2 H,Rt -> 45 °C; 45 °C -> -5 °C1.2 Reagents: Sodium Carbonate Solvents: Dichloromethane; Ph 7 - 8
  标题:Method For Preparing Topiroxostat Using 2-Cyanopyridine And Hydrazine Hydrate
  参考文献:China]
  
  3783-38-8 + 7677-24-9 = 94413-64-6
  反应条件:1.1 Reagents: Triethylamine Solvents: Acetonitrile; 20 H,Reflux
  标题:Method For Synthesizing Impurity Of Topiroxostat
  参考文献:China]
  
  15905-18-7 = 94413-64-6
  反应条件:1.1 Reagents: Dimethyl Sulfate; 2 H,65 - 70 °C; Cooled1.2 Solvents: Water; 0 °C; 1 H,0 °C; 0 °C -> 25 °C; Overnight,15 - 25 °C
  标题:Treatment Of Diseases With Alpha-7 Nach Receptor Full Agonists
  参考文献:World Intellectual Property Organization]
  
  15905-18-7 = 94413-64-6
  反应条件:1.1 Reagents: Dimethyl Sulfate; Rt -> 70 °C; 2 H,65 - 70 °C1.2 Solvents: Water; 0 °C; 1 H,0 °C; 0 °C -> Rt; Overnight,Rt
  标题:Preparation Of N-(Quinuclidinyl)Heteroarylamides As Nicotinic Acetylcholine Receptor Agonists For Use In Combination Therapy For The Treatment Of Adhd
  参考文献:World Intellectual Property Organization]
  
  15905-18-7 = 94413-64-6
  反应条件:1.1 Reagents: Dimethyl Sulfate; 2 H,65 - 70 °C1.2 Solvents: Water; 0 °C; 1 H,0 °C; 0 °C -> Rt; Overnight,Rt
  标题:A Preparation Of Azabicycloalkane Derivatives,Useful As α7 Nicotinic Acetylcholine Receptor (α7 Nachr) Agonists
  参考文献:World Intellectual Property Organization]
  
  26156-48-9 = 94413-64-6
  反应条件:1.1 Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Toluene; 1 H,120 °C
  标题:Preparation Of Tri-Substituted Thiazole Compounds As Eif4E Inhibitors And Uses Thereof
  参考文献:World Intellectual Property Organization]
  
  3783-38-8 = 94413-64-6
  反应条件:1.1 Reagents: Dimethylcarbamoyl Chloride Solvents: Toluene; 6 H,Rt -> Reflux; Reflux -> Rt1.2 Solvents: Water; 15 Min,Rt
  标题:Synthesis And Structural Studies Of New Asymmetric Pyridyl-Tetrazole Ligands For Supramolecular Chemistry
  作者:Sheridan,Ursula; Gallagher,John F.; Mcginley,John
  参考文献:Tetrahedron 日期:2016 卷标:72(51) 页码:8470-8478]
  
  3783-38-8 + 7677-24-9 = 94413-64-6
  反应条件:1.1 Reagents: Dimethylcarbamoyl Chloride Solvents: Chloroform; Overnight,50 °C
  标题:Preparation Of Amidobenzyl Sulfone And Sulfoxide Derivatives As Nampt Inhibitors
  参考文献:World Intellectual Property Organization]
  
  3783-38-8 + 7677-24-9 = 94413-64-6
  反应条件:1.1 Reagents: Dimethylcarbamoyl Chloride Solvents: Dichloromethane; 12 H,Rt1.2 Reagents: Potassium Carbonate Solvents: Water
  标题:Preparation Of Five Membered Heterocycle-Containing Benzamide And Nicotinamide Compounds As Inhibitors Of Histone Deacetylase (Hdac) Enzymes
  参考文献:World Intellectual Property Organization

海关参考信息

• 2912110000-甲醛
  2915110000-甲酸
  2933310010-吡啶
  2926909090-其他腈基化合物
• 💡 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

专利信息

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• ➥ 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