CAS: 942-24-5; Methyl Indole-3-Carboxylate

• 英文名称Methyl Indole-3-Carboxylate
• 中文名称吲哚-3-甲酸甲酯
• IUPAC名称methyl 1H-indole-3-carboxylate
• 其它别名Indole-3-Carboxylic Acid Methyl Ester; Methyl 1H-Indole-3-Carboxylate #; Methylindole-3-Carboxylate; Indole-3-Carboxylic Acid Methyl Ester, ; Methyl Indole-3- Carboxylate; Inchi=1/c10H9No2/c1-13-1
• CAS编号942-24-5
• MFCD编号:MFCD00189407
• EINECS号:629-395-3
• 分子式:C10H9NO2
• 分子量:175.18
• 产品CID: 1990796
• 产品分类天然产物 → 生物碱

• 相似结构搜索
• 产品信息参考;;;;
• InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
• InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数2.0

物理性质

• 熔点149-152  °C(文献)
• 沸点331.7±15.0 °C at 760 mmHg
• 闪点154.4±20.4 °C
• 密度1.3±0.1 g/cm3
• pKa:15.42±0.30(预测)
• PSA:42.09
• LogP:2.54
• 折射率1.639
• 蒸汽压0.0±0.7 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 敏感性常温常压下稳定，避免氧化物接触
• 外观形态浅粉红色固体
• 储存条件置于阴暗处,密封, 常温干燥保存
• 产品应用该化合物用作制作氮氧化物合成酶(NNOS)抑制剂S,PROTEIN KINASE C ALPHA(PKC-Α)抑制器,反曼尼西反应有机体,人类5-利波西GEN酶(LIPOXYGENASE)免疫剂,HYALULONIDASE抑制剂.
• 性质描述该品为白色至类白色结晶.熔点149-151°C.

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
  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.
• 防范说明P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
• 危险等级IRRITANT
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明26-36-37/39
• 危险类别码36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 363591-06-4 = 942-24-5
  反应条件:1.1 Reagents: Tert-Butylamine Solvents: Methanol; 0.5 H,Reflux; Reflux -> Rt
  标题:Cleavage Of Alkoxycarbonyl Protecting Groups From Carbamates By T-Bunh2
  作者:Suarez-Castillo,Oscar R.; Montiel-Ortega,Luis Alberto; Melendez-Rodriguez,Myriam; Sanchez-Zavala,Maricruz
  参考文献:Tetrahedron Letters 日期:2007 卷标:48(1) 页码:17-20]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; 2 - 3 H,80 °C
  标题:Microwave-Assisted Synthesis Of New Hydrazone Compounds With Two Indole Rings With Antibacterial Activities
  作者:Ye,Ying; Suo,You-Rui; Yang,Fang; Yang,Yong-Jing; Han,Li-Juan
  参考文献:Huaxue Shiji 日期:2015 卷标:37(7) 页码:585-589]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Reagents: Sulfuric Acid; 2 - 3 H,80 °C; 80 °C -> Rt1.2 Reagents: Sodium Carbonate Solvents: Water; Ph 7,Cooled
  标题:Preparation Of Indole Acylhydrazone Compounds For Detection Of Organic Acid By Uv Spectrometry
  参考文献:China]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Catalysts: Sulfuric Acid Solvents: Water; 2 - 3 H,80 °C; 80 °C -> Rt1.2 Reagents: Sodium Carbonate Solvents: Water; Ph 7
  标题:Bisindole Acylhydrazone And Its Application In Preparing Antibacterial Drug And Daily Chemical Product
  参考文献:China]
  
  1301751-01-8 = 942-24-5
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid Solvents: Dichloromethane,Water; 1 Min
  标题:Synthesis Of N-Vinyl Substituted Indoles And Their Acid-Catalyzed Behavior
  作者:Li,Hao; Boonnak,Nawong; Padwa,Albert
  参考文献:Tetrahedron Letters 日期:2011 卷标:52(17) 页码:2062-2064]
  
  2260845-18-7 = 942-24-5
  反应条件:1.1 Catalysts: Copper Oxide (Cu2O) Solvents: Quinoline; 2 H,120 °C
  标题:Preparation Method Of Novel Indole Compound With Antibacterial Property
  参考文献:China]
  
  120-72-9 = 942-24-5
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Solvents: Tetrahydrofuran; 30 Min,Rt1.2 Reagents: Triethylborane Solvents: Hexane; Rt; 30 Min,Rt1.3 24 H,-15 °C1.4 Reagents: Ammonium Chloride Solvents: Water
  标题:Collective Synthesis Of 3-Acylindoles,Indole-3-Carboxylic Esters,Indole-3-Sulfinic Acids,And 3-(Methylsulfonyl)Indoles From Free (N-H) Indoles Via Common N-Indolyl Triethylborate
  作者:Zhang,Zhi-Wei; Xue,Hong; Li,Hailing; Kang,Huaiping; Feng,Juan; Et Al
  参考文献:Organic Letters 日期:2016 卷标:18(15) 页码:3918-3921]
  
  494836-60-1 = 942-24-5
  反应条件:1.1 Reagents: Carbon Monoxide Catalysts: Triphenylphosphine,Palladium Diacetate Solvents: Dimethylformamide; Rt; 6 Atm,Rt -> 110 °C; 72 H,6 Atm,110 °C
  标题:Palladium-Catalyzed Synthesis Of 3-Indolecarboxylic Acid Derivatives
  作者:Soderberg,Bjorn C. G.; Banini,Serge R.; Turner,Michael R.; Minter,Aaron R.; Arrington,Amanda K.
  参考文献:Synthesis 日期:2008 卷标:(6) 页码:903-912]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Methanol
  标题:Diversity-Oriented Synthesis And Antifungal Activities Of Novel Pimprinine Derivative Bearing A 1,3,4-Oxadiazole-5-Thioether Moiety
  作者:Song,Zi-Long; Zhu,Yun; Liu,Jing-Rui; Guo,Shu-Ke; Gu,Yu-Cheng; Et Al
  参考文献:Molecular Diversity 日期:2021 卷标:25(1) 页码:205-221]
  
  120-72-9 = 942-24-5
  反应条件:1.1 Catalysts: Sodium Chloride (Exchanged Products With Divinylbenzene-Butanediyl--Bis-1Vinylimidazoliumdisalicylate Copolymer),1H-Imidazolium,1,1′-(1,4-Butanediyl)Bis[3-Ethenyl-,2-Hydroxybenzoate (1:2),Po... Solvents: Water; 12 H,Rt1.2 9 H,110 °C
  标题:Anion Exchange: A Novel Way Of Preparing Hierarchical Porous Structure In Poly(Ionic Liquid)S
  作者:Qin,Li; Wang,Binshen; Zhang,Yongya; Chen,Li; Gao,Guohua
  参考文献:Chemical Communications (Cambridge 日期:2017 卷标:53(26) 页码:3785-3788]
  
  131424-24-3 = 942-24-5
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol
  标题:Preparation Of 3-Carbomethoxyindole Derivatives
  参考文献:Japan]
  
  108438-44-4 = 942-24-5
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Methanol
  标题:Methyl Group At 1-Position Of Stabilized Indole As A Protective Group
  作者:Nakatsuka,Shinichi; Asano,Osamu; Goto,Toshio
  参考文献:Heterocycles 日期:1986 卷标:24(10) 页码:2791-2]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Reagents: Thionyl Chloride; 0 °C; 3 H,Reflux
  标题:Synthesis Of Novel Pyridazino[1,6-A]Indole-2,4(1H,3H)-Dione And Pyridazino[1,6-A]Indol-2(1H)-One Via Intramolecular Electrophilic Aromatic Substitution
  作者:Ozdarska,Katarzyna; Petremant,Maud; Wu,Kai-Chen; Bourguet,Erika
  参考文献:Results In Chemistry 日期:2022 卷标:4]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Catalysts: Sulfuric Acid Solvents: Methanol; Rt; 2 - 3 H,80 °C
  标题:Microwave-Assisted Synthesis And Molecular Recognition Properties Of Novel Indole Acylhydrazone Receptors
  作者:Ye,Ying; Suo,Yourui; Yang,Fang; Yang,Yongjing; Han,Lijuan
  参考文献:Journal Of Chemical Research 日期:2015 卷标:39(5) 页码:296-299]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Methanol; 2 - 3 H,80 °C; 80 °C -> Rt1.2 Reagents: Sodium Carbonate Solvents: Water; Ph 7,Cooled
  标题:Preparation Of [1,3-Phenylenebis(Methylidene)]Bis[1H-Indolyl(Alkyl)Carbohydrazide] As Antibacterial Agents
  参考文献:China]
  
  494836-60-1 = 942-24-5
  反应条件:1.1 Reagents: Carbon Monoxide Catalysts: Rhodium(1+),Dicarbonyl(N1,N1,N2,N2-Tetramethyl-1,2-Ethanediamine-Kn1,Kn2)-,(Sp... Solvents: Tetrahydrofuran; 20 H,100 Psi,100 °C
  标题:Ionic Diamine Rhodium Complex Catalyzed Reductive N-Heterocyclization Of 2-Nitrovinylarenes
  作者:Okuro,Kazumi; Gurnham,Joanna; Alper,Howard
  参考文献:Journal Of Organic Chemistry 日期:2011 卷标:76(11) 页码:4715-4720]
  
  771-50-6 = 942-24-5
  反应条件:1.1 Catalysts: Sulfuric Acid; 16 H,Reflux; Cooled1.2 Reagents: Sodium Bicarbonate Solvents: Water; Neutralized
  标题:Synthesis And Biological Evaluation Of Novel 4,5-Bisindolyl-1,2,4-Triazol-3-Ones As Glycogen Synthase Kinase-3β Inhibitors And Neuroprotective Agents
  作者:Hu,Yuanyuan; Ruan,Wenchen; Gao,Anhui; Zhou,Yubo; Gao,Lixin; Et Al
  参考文献:Pharmazie 日期:2017 卷标:72(12) 页码:707-713]
  
  39891-71-9 = 942-24-5
  反应条件:1.1 Reagents: Oxygen Catalysts: Carbon Solvents: Water; 12 H,0.1 Mpa,120 °C
  标题:Catalytic Oxidative Dehydrogenation Of N-Heterocycles With Nitrogen/phosphorus Co-Doped Porous Carbon Materials
  作者:Sun,Kangkang; Shan,Hongbin; Ma,Rui; Wang,Peng; Neumann,Helfried; Et Al
  参考文献:Chemical Science 日期:2022 卷标:13(23) 页码:6865-6872]
  
  120-72-9 + 76-02-8 = 942-24-5
  反应条件:1.1 Reagents: Pyridine Solvents: Tetrahydrofuran; 0.5 H,0 °C1.2 Solvents: Tetrahydrofuran; 0 °C; 16 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; 0 °C1.4 Reagents: Potassium Hydroxide Solvents: Methanol,Water; Rt -> Reflux; 5 H,Reflux
  标题:Amination/cyclization Cascade By Acid-Catalyzed Activation Of Indolenine For The One-Pot Synthesis Of Phaitanthrin E
  作者:Abe,Takumi; Yamada,Koji
  参考文献:Organic Letters 日期:2016 卷标:18(24) 页码:6504-6507]
  
  74862-25-2 = 942-24-5
  反应条件:1.1 Reagents: Water Solvents: Water
  标题:Synthesis And Properties Of Azoles And Their Derivatives. 32. Synthesis And Some Reactions Of Hydrochlorides Of Indolylcarboxylic Acid Iminoesters
  作者:Kelarev,V. I.; Shvekhgeimer,G. A.
  参考文献:Khimiya Geterotsiklicheskikh Soedinenii 日期:1980 卷标:(5) 页码:645-50

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