CAS: 84211-30-3; 3,4-Dihydroxy-5-Nitrobenzoic Acid

• 英文名称3,4-Dihydroxy-5-Nitrobenzoic Acid
• 中文名称3,4-二羟基-5-硝基苯甲酸
• IUPAC名称3,4-dihydroxy-5-nitrobenzoic acid
• 其它别名3,4-二羟基-5-硝基苯甲酸 奥匹卡朋中间体; Entacapone Impurity 26
• CAS编号84211-30-3
• MFCD编号:MFCD00872080
• 分子式:C7H5NO6
• 分子量:199.12
• 产品CID: 1830392
• 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
• InChIKey: HDPSONAKHMNQPA-UHFFFAOYSA-N
• InChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)…
• 计算化学: 氢键受体数5.0氢键供体数3.0可旋转键数2.0

物理性质

• 熔点>222 °C
• 沸点411.1°C at 760 mmHg
• 闪点188 °C
• 密度1.799g/cm3
• pKa:3.82±0.10(预测)
• PSA:120.9
• LogP:0.7042
• 折射率1.715
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态黄色至米色固体
• 储存条件防潮, -20°C 冰箱, 在惰性气其中
• 产品应用该化合物用作治疗帕金森病.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H315-H319-H335
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险品标志Xi

上下游产品

合成工艺路线路线简述

• 15785-54-3 = 84211-30-3
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Acetic Acid,Water; 3.5 H,120 °C; 120 °C -> Rt
  标题:Discovery Of A Long-Acting,Peripherally Selective Inhibitor Of Catechol-O-Methyltransferase
  作者:Kiss,Laszlo E.; Ferreira,Humberto S.; Torrao,Leonel; Bonifacio,Maria Joao; Palma,P. Nuno; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2010 卷标:53(8) 页码:3396-3411]
  
  15785-54-3 = 84211-30-3
  反应条件:1.1 Reagents: Pyridine,Aluminum Chloride Solvents: 1,2-Dichloroethane; 0 °C; 2 H,Reflux
  标题:Semisynthesis And Biological Evaluation Of Platensimycin Analogues With Varying Aminobenzoic Acids
  作者:Tian,Kai; Deng,Youchao; Qiu,Lin; Zhu,Xiangcheng; Shen,Ben; Et Al
  参考文献:Chemistryselect 日期:2018 卷标:3(44) 页码:12625-12629]
  
  15785-54-3 = 84211-30-3
  反应条件:1.1 Reagents: Hydrogen Bromide; 3 H,Reflux
  标题:Synthesis Of 3,4-Dihydroxy-5-Nitrobenzoic Acid
  作者:Chen,Yiping; Su,Min; Cai,Shaofang
  参考文献:Jingxi Huagong Zhongjianti 日期:2002 卷标:32(1) 页码:22-23]
  
  15785-54-3 = 84211-30-3
  反应条件:1.1 Reagents: Pyridine,Aluminum Chloride Solvents: Ethyl Acetate
  标题:Improved Method For Demethylation Of Nitro-Catechol Methyl Ethers
  作者:Learmonth,David A.; Alves,Paula C.
  参考文献:Synthetic Communications 日期:2002 卷标:32(4) 页码:641-649]
  
  116313-85-0 = 84211-30-3
  反应条件:1.1 Reagents: Monosodium Phosphate,Sodium Chlorite Solvents: Dimethyl Sulfoxide,Water; 90 Min,Rt; 30 Min,Rt
  标题:Synthesis Of Proposed Structure Of Aaptoline A,A Marine Sponge-Derived 7,8-Dihydroxyquinoline,And Its Neuroprotective Properties In C. Elegans
  作者:Kim,Soobin; Yang,Wooin; Cha,Dong Seok; Han,Young Taek
  参考文献:Molecules 日期:2021 卷标:26(19)]
  
  78238-13-8 = 84211-30-3
  反应条件:1.1 Reagents: Boron Tribromide Solvents: Dichloromethane; -78 °C; -78 °C -> Rt; 48 H,Rt1.2 Reagents: Water; Cooled1.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:New,Highly Active Nonbenzoquinone Geldanamycin Derivatives By Using Mutasynthesis
  作者:Eichner,Simone; Floss,Heinz G.; Sasse,Florenz; Kirschning,Andreas
  参考文献:Chembiochem 日期:2009 卷标:10(11) 页码:1801-1805]
  
  42590-00-1 = 84211-30-3
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Water; Reflux
  标题:Design And Structural Analysis Of Aromatic Inhibitors Of Type Ii Dehydroquinase From Mycobacterium Tuberculosis
  作者:Howard,Nigel I.; Dias,Marcio V. B.; Peyrot,Fabienne; Chen,Liuhong; Schmidt,Marco F.; Et Al
  参考文献:Chemmedchem 日期:2015 卷标:10(1) 页码:116-133

海关参考信息

• 2905110000-甲醇
  2906210000-苄醇
  2907210001-间苯二酚
  2912110000-甲醛
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