CAS: 90-50-6; 3,4,5-Trimethoxycinnamic Acid

• 英文名称3,4,5-Trimethoxycinnamic Acid
• 中文名称3,4,5-三甲氧基肉桂酸
• IUPAC名称3-(3,4,5-trimethoxyphenyl)acrylic acid
• 其它别名2-Propenoic Acid, 3-(3,4,5-Trimethoxyphenyl)-; 3,4,5-Trimethoxycinnamic Acid; (E)-3,4,5-Trimethoxycinnamic Acid; 3,4,5-Trimethoxycinnamic Acid (Tmca)
• CAS编号90-50-6
• MFCD编号:MFCD00004388
• EINECS号:201-999-8
• 分子式:C12H14O5
• 分子量:238.24
• 产品CID: 1938230
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• 产品信息参考;;;;
• InChIKey: YTFVRYKNXDADBI-UHFFFAOYSA-N
• InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+…
• 计算化学: 氢键受体数4.0氢键供体数1.0可旋转键数5.0

物理性质

• 熔点125-127°C
• 沸点396.4°C at 760 mmHg
• 闪点151.5°C
• 密度1.1416 (粗估)
• pKa:4.48±0.10(预测)
• PSA:64.99
• LogP:1.8102
• 折射率1.4571 (估算)
• 蒸汽压0-0Pa at 20-25°C
• 溶解性Soluble In Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,Etc.
• 外观形态白色固体：结晶性
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用作改进有机和无机材料之间的粘合,包括玻璃纤维加固塑料中的玻璃纤维和橡胶,油漆和涂层中的硅状填充器;此外,还被纳入粘合剂,以提高与树脂(如环氧,苯丙,美美甲胺,聚硫化物,聚氨酯和聚苯乙烯)的结合性;它可能通过与伽巴/伯兹受体综合体的相互作用,表现出抗癫痫活动.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别严重眼刺激 类别2
  皮肤致敏 类别1
  皮肤腐蚀/刺激 类别2
• 警示词Warning(警告)
• 危险描述H319 |造成严重眼刺激.
  H317 |可能引起皮肤过敏反应.
  H315 |造成皮肤刺激.
• 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IRRITANT
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明24/25
• WGK Germany2

欧盟法规

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合成工艺路线路线简述

• 141-82-2 + 2103-57-3 = 90-50-6
  反应条件:1.1 Reagents: Pyridine Catalysts: Piperidine; 2 H,90 °C; 90 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Preparation Of 3,4,5-Trimethoxycinnamic Acid
  作者:Zhang,Guanggui; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2007 卷标:38(11) 页码:761-762]
  
  2033-24-1 + 86-81-7 = 90-50-6
  反应条件:1.1 Catalysts: Pyridine,Piperidine Solvents: Toluene; 24 H,180 °C2.1 Reagents: Sodium Hydroxide; Rt
  标题:Excavating Precursors From The Traditional Chinese Herb Polygala Tenuifolia And Gastrodia Elata: Synthesis,Anticonvulsant Activity Evaluation Of 3,4,5-Trimethoxycinnamic Acid (Tmca) Ester Derivatives
  作者:Zhao,Zefeng; Et Al
  参考文献:Bioorganic Chemistry 日期:2019 卷标:88]
  
  1530-45-6 + 86-81-7 = 90-50-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Dimethyl Sulfoxide; 20 Min,Rt1.2 16 H,Rt
  标题:Synthesis Of Diverse Analogues Of Oenostacin And Their Antibacterial Activities
  作者:Srivastava,Vandana; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2007 卷标:15(1) 页码:518-525]
  
  20329-96-8 = 90-50-6
  反应条件:1.1 Reagents: Sodium Hydroxide; Rt
  标题:Excavating Precursors From The Traditional Chinese Herb Polygala Tenuifolia And Gastrodia Elata: Synthesis,Anticonvulsant Activity Evaluation Of 3,4,5-Trimethoxycinnamic Acid (Tmca) Ester Derivatives
  作者:Zhao,Zefeng; Et Al
  参考文献:Bioorganic Chemistry 日期:2019 卷标:88]
  
  34346-90-2 = 90-50-6 [标题:Reaction Conditions
  标题:Chemical Investigation Of Flavonoid Constituents Of Zanthoxylum Ovalifolium (Wt) (N. O. Rutaceae)
  作者:Adinarayana,D.; Et Al
  参考文献:Acta Ciencia Indica 日期:1988 卷标:14(2) 页码:143-6]
  
  1916-07-0 = 90-50-6
  反应条件:1.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Rt; Rt -> Reflux; 5 H,Reflux2.1 Reagents: Pyridinium Chlorochromate Solvents: Dichloromethane; 30 Min,Rt3.1 Catalysts: Piperidine Solvents: Pyridine; 3 H,50 °C3.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 5
  标题:Synthesis Of Biphenyl Compounds
  作者:Ren,Zhou-Yang; Et Al
  参考文献:Yunnan Daxue Xuebao 日期:2006 卷标:28(5) 页码:425-431]
  
  149-91-7 = 90-50-6
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; 30 H,Rt2.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Rt; Rt -> Reflux; 5 H,Reflux3.1 Reagents: Pyridinium Chlorochromate Solvents: Dichloromethane; 30 Min,Rt4.1 Catalysts: Piperidine Solvents: Pyridine; 3 H,50 °C4.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 5
  标题:Synthesis Of Biphenyl Compounds
  作者:Ren,Zhou-Yang; Et Al
  参考文献:Yunnan Daxue Xuebao 日期:2006 卷标:28(5) 页码:425-431]
  
  141-82-2 + 86-81-7 = 90-50-6 + 13400-02-7
  反应条件:1.1 Reagents: Piperidine Solvents: Acetic Acid; 8 Min,130 °C
  标题:One-Pot Two-Step Synthesis Of 4-Vinylphenols From 4-Hydroxy Substituted Benzaldehydes Under Microwave Irradiation: A New Perspective On The Classical Knoevenagel-Doebner Reaction
  作者:Sinha,Arun K.; Et Al
  参考文献:Tetrahedron 日期:2007 卷标:63(4) 页码:960-965]
  
  141-82-2 + 86-81-7 = 90-50-6
  反应条件:1.1 Reagents: Pyridine Catalysts: Piperidine
  标题:Synthesis,Biological Evaluation And Mechanism Study Of Chalcone Analogues As Novel Anti-Cancer Agents
  作者:Chen,Jie; Et Al
  参考文献:Rsc Advances 日期:2015 卷标:5(83) 页码:68128-68135]
  
  141-82-2 + 86-81-7 = 90-50-6
  反应条件:1.1 Reagents: Piperidine Solvents: Pyridine; 3 H,Reflux; 10 Min,Cooled1.2 Reagents: Hydrochloric Acid Solvents: Water; 2 H
  标题:Synthesis And Pharmacological Activities Of 4-Aryl-3,4-Dihydrocoumarin Derivatives
  作者:Sun,Jie; Et Al
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2011 卷标:21(1) 页码:19-24]
  
  141-82-2 + 86-81-7 = 90-50-6
  反应条件:1.1 Catalysts: Ethylenediamine,Carbon Nitride Solvents: Toluene; 105 °C
  标题:Pore Size Engineering Of Hexagonal Mesoporous Carbon Nitride (Hmcn) For High Catalytic Performance In The Synthesis Of α,β-Unsaturated Acid And Its Derivatives
  作者:Palani,Elamathi; Et Al
  参考文献:Applied Surface Science 日期:2019 卷标:463 页码:481-491]
  
  2033-24-1 + 86-81-7 = 90-50-6
  反应条件:1.1 Solvents: Water; 45 Min,60 °C; 60 °C -> Rt
  标题:Aqueous Extract Of Acacia Concinna Pods: An Efficient Surfactant Type Catalyst For Synthesis Of 3-Carboxycoumarins And Cinnamic Acids Via Knoevenagel Condensation
  作者:Chavan,Hemant V.; Et Al
  参考文献:Acs Sustainable Chemistry & Engineering 日期:2013 卷标:1(8) 页码:929-936]
  
  86-81-7 + 1099-45-2 = 90-50-6
  反应条件:1.1 Solvents: Benzene; 70 °C1.2 Reagents: Sodium Hydroxide Solvents: Methanol,Dichloromethane
  标题:Cinnamides As Selective Small-Molecule Inhibitors Of A Cellular Model Of Breast Cancer Stem Cells
  作者:Germain,Andrew R.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2013 卷标:23(6) 页码:1834-1838]
  
  867-13-0 + 86-81-7 = 90-50-6
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 10 Min,5 °C; 5 °C -> 25 °C; 8 H,25 °C -> Reflux1.2 Solvents: Water1.3 Reagents: Sodium Hydroxide Solvents: Tetrahydrofuran,Water; 3 H,Reflux1.4 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Water; Acidified
  标题:Copper/silver-Mediated Decarboxylative Trifluoromethylation Of α,β-Unsaturated Carboxylic Acids With Cf3So2Na
  作者:Yin,Jun; Et Al
  参考文献:Synthesis 日期:2014 卷标:46(5) 页码:607-612]
  
  3840-31-1 = 90-50-6
  反应条件:1.1 Reagents: Pyridinium Chlorochromate Solvents: Dichloromethane; 30 Min,Rt2.1 Catalysts: Piperidine Solvents: Pyridine; 3 H,50 °C2.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 5
  标题:Synthesis Of Biphenyl Compounds
  作者:Ren,Zhou-Yang; Et Al
  参考文献:Yunnan Daxue Xuebao 日期:2006 卷标:28(5) 页码:425-431]
  
  634-36-6 = 90-50-6
  反应条件:1.1 Reagents: Phosphorus Oxychloride; 0.5 H,Cooled; 1 H,Rt; Rt -> 60 °C; 2 H,60 °C; 75 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; Neutralized,Cooled; < 10 °C2.1 Reagents: Pyridine Catalysts: Piperidine; 2 H,90 °C; 90 °C -> Rt2.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Preparation Of 3,4,5-Trimethoxycinnamic Acid
  作者:Zhang,Guanggui; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2007 卷标:38(11) 页码:761-762]
  
  87-66-1 = 90-50-6
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; Rt; 30 Min,Rt1.2 Rt; Rt -> 60 °C; 2 H,60 °C1.3 Reagents: Water2.1 Reagents: Phosphorus Oxychloride; 0.5 H,Cooled; 1 H,Rt; Rt -> 60 °C; 2 H,60 °C; 75 °C2.2 Reagents: Sodium Hydroxide Solvents: Water; Neutralized,Cooled; < 10 °C3.1 Reagents: Pyridine Catalysts: Piperidine; 2 H,90 °C; 90 °C -> Rt3.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Preparation Of 3,4,5-Trimethoxycinnamic Acid
  作者:Zhang,Guanggui; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2007 卷标:38(11) 页码:761-762]
  
  141-82-2 + 631-61-8 + 86-81-7 = 90-50-6 + 34841-00-4
  反应条件:1.1 Solvents: 1-Butanol; 1.5 - 3 H,Reflux
  标题:Competitive Formation Of β-Amino Acids,Propenoic,And Ylidenemalonic Acids By The Rodionov Reaction From Malonic Acid,Aldehydes,And Ammonium Acetate In Alcoholic Medium
  作者:Lebedev,A. V.; Et Al
  参考文献:Russian Journal Of General Chemistry 日期:2005 卷标:75(7) 页码:1113-1124

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