CAS: 94805-52-4; 6-Oxo-1,6-Dihydropyridine-3-Carbonitrile

• 英文名称6-Oxo-1,6-Dihydropyridine-3-Carbonitrile
• 中文名称1,6-二氢-6-氧代-3-吡啶腈
• IUPAC名称6-oxo-1,6-dihydropyridine-3-carbonitrile
• 其它别名3-氰基-6-羟基吡啶; 6-Hydroxynicotinonitrile
• CAS编号94805-52-4
• MFCD编号:MFCD07698589
• EINECS号:688-401-2
• 分子式:C6H4N2O
• 分子量:120.11
• 产品CID: 2000454
• 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: CCQUUHVUQQFTGV-UHFFFAOYSA-N
• InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)…
• 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256-258 °C
• 沸点332.7±35.0 °C at 760 mmHg
• 闪点198.644 °C
• 密度1.27g/cm3
• pKa:8.67±0.10(预测)
• PSA:56.65
• LogP:0.24658
• 折射率1.571
• 蒸汽压0.000143 mmHg at 25 °C
• 外观形态白色固体
• 储存条件冷藏
• 产品应用该化合物用作合成药品和化学产品.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别特定目标器官毒性 - 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Warning(警告)
• 危险描述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
• 危险品标志Xi,Xn
• 风险等级Irritant/Keep Cold
• 安全声明26-36
• 危险类别码36/37/38-22

欧盟法规

上下游产品

合成工艺路线路线简述

• 1019546-41-8 = 94805-52-4
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Toluene,Water; 2 H,Rt
  标题:Preparation Of Azinones From (Cyclopropylmethoxy)Azine Ethers
  作者:Londregan,Allyn T.; Curto,John M.; Hastry,Emma; Rose,Colin R.; Berritt,Simon
  参考文献:Journal Of Organic Chemistry 日期:2023 卷标:88(9) 页码:5671-5675]
  
  4214-73-7 = 94805-52-4
  反应条件:1.1 Reagents: Sodium Nitrite,Sulfuric Acid Solvents: Water; 0 - 5 °C; 30 Min,100 °C; 100 °C -> Rt; 1 H,Rt
  标题:Preparation Of (Aza)Indazolyl-Aryl Sulfonamide And Related Compounds For Inhibiting Gcn2 Activity
  参考文献:World Intellectual Property Organization]
  
  4214-73-7 = 94805-52-4
  反应条件:1.1 Reagents: Sodium Nitrite,Sulfuric Acid Solvents: Water; 0 - 5 °C; 5 °C -> Rt; 30 Min,Reflux
  标题:Preparation Of Oxadiazole-Benzofuran Derivatives Having S1P1 Receptor Activity And/or Disease Modifying Activity
  参考文献:World Intellectual Property Organization]
  
  15871-85-9 = 94805-52-4
  反应条件:1.1 Reagents: Sodium Ethanethiolate Solvents: Dimethylformamide; Rt -> 60 °C; 4 H,60 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 6
  标题:Pyridine,Pyrazine And Azaindole Compounds As Stress Activated Protein Kinase Modulators And Their Preparation And Use In The Treatment Of Inflammatory And Fibrotic Disorders
  参考文献:World Intellectual Property Organization]
  
  3670-59-5 = 94805-52-4
  反应条件:1.1 Reagents: Cyanuric Chloride Solvents: Dimethylformamide; 20 - 30 °C; 1 H,20 - 30 °C1.2 Reagents: Water; 20 - 30 °C; 1 H,20 - 30 °C
  标题:Method For Preparing 3-Cyano-6-Hydroxypyridine From 6-Hydroxynicotinic Acid
  参考文献:China]
  
  690952-21-7 + 37181-39-8 = 94805-52-4
  反应条件:1.1 Reagents: Cesium Carbonate,Benzaldehyde Oxime Solvents: Tetrahydrofuran; 20 Min,Rt1.2 Rt -> 80 °C; 4 H,80 °C1.3 Reagents: Hydrochloric Acid Solvents: Methanol; Ph 3
  标题:Synthesis Of Phenols From Aryl Ammonium Salts Under Mild Conditions
  作者:Ni,Pufan; Yang,Lei; Shen,Yi; Zhang,Lei; Ma,Yueyue; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2022 卷标:87(19) 页码:12677-12687]
  
  4214-73-7 = 94805-52-4
  反应条件:1.1 Reagents: Sodium Nitrite,Sulfuric Acid Solvents: Water; 2 H,0 °C
  标题:Synthesis Of A Series Of Iridium Complexes Bearing Substituted 2-Pyridonates And Their Catalytic Performance For Acceptorless Dehydrogenation Of Alcohols Under Neutral Conditions
  作者:Yamaguchi,Ryohei; Kobayashi,Daiki; Shimizu,Mineyuki; Fujita,Ken-Ichi
  参考文献:Journal Of Organometallic Chemistry 日期:2017 卷标:843 页码:14-19]
  
  100-54-9 = 94805-52-4
  反应条件:1.1 Solvents: Water; 32 H,Ph 7.0,30 °C
  标题:A Combined Process Of Hydroxylation Of Nicotinic Acid By Growing Culture And Hydroxylation Of 3-Cyanopyridine By Resting Cells Of Comamonas Testosteroni Ja1
  作者:Yuan,S.; Yang,Y.; Sun,J.; Liang,M.-X.; Dai,Y.-J.; Et Al
  参考文献:Engineering In Life Sciences 日期:2005 卷标:5(4) 页码:369-374]
  
  100-54-9 = 94805-52-4
  反应条件:1.1 Catalysts: Hydroxylase Solvents: Water; 24 H,Ph 7.0,28 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 3.0
  标题:Production Process Of Hydroxylating Nicotinic Acid And Cyanopyridine By Using Microorganism
  参考文献:China]
  
  100-54-9 = 94805-52-4 [标题:Reaction Conditions
  标题:Microbial Hydroxylation Of 3-Cyanopyridine To 3-Cyano-6-Hydroxypyridine
  作者:Yasuda,Mari; Sakamoto,Takeshi; Sashida,Reiko; Ueda,Makoto; Morimoto,Yuuki; Et Al
  参考文献:Bioscience 日期:1995 卷标:59(4) 页码:572-5]
  
  100-54-9 = 94805-52-4
  反应条件:1.1 Catalysts: Delftia Acidovorans
  标题:Preparation Of Pyridine Derivatives As Intermediates For Pharmaceuticals,Agrochemicals,And Dyes
  参考文献:Japan]
  
  100-54-9 = 94805-52-4 [标题:Reaction Conditions
  标题:Preparation Of 6-Hydroxy Pyridines Or Pyrazines By Microbial Hydroxylation
  参考文献:European Patent Organization

海关参考信息

• 2933310010-吡啶
  2926909090-其他腈基化合物
  2939800000-其他生物碱
• 💡 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

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