CAS: 885126-34-1; 2-((3-Iodo-1H-Indazol-6-yl)Thio)-N-Methylbenzamide

• 英文名称2-((3-Iodo-1H-Indazol-6-yl)Thio)-N-Methylbenzamide
• 中文名称2-(3-碘-1H-吲唑-6-基硫代)-N-甲基苯甲酰胺
• IUPAC名称2-((3-iodo-1H-indazol-6-yl)thio)-N-methylbenzamide
• 其它别名Benzamide, 2-[(3-Iodo-1H-Indazol-6-yl)Thio]-N-Methyl-; 2-(3-Iodo-1H-Indazol-6-Ylthio)-N-Methylbenzamide; 2-[(3-Iodo-1H-Indazol-6-yl)Sulfanyl]-N-Methylbenzamide; Axitinib Impurity F; Axitinib Impurity H; Axitinib Impurity 2/2-[(3-Iodo-2H-Indazol-6-yl)Sulfanyl]-N-Methylbenzamide; 2-[(3-Iodo-2H-Indazol-6-yl)Sulfanyl]-N-Methylbenzamide; Axitinib Impurity O
• CAS编号885126-34-1
• MFCD编号:MFCD13183042
• FDA UNII编号:W47EP2H8YZ
• 分子式:C15H12IN3OS分子量:409.25
• 产品CID: 1896018
• 产品分类有机原料 → 氨基化合物 → 酰胺类化合物

• 相似结构搜索
• InChIKey: VHZLHFNNNDGPLF-UHFFFAOYSA-N
• InChI=1S/C15H12IN3OS/c1-17-15(20)11-4-2-3-5-13(11)21-9-6-7-10-12(8-9)18-19-14(10)16/h2-8H,1H3,(H,17,20)(H,18,19)
• 计算化学: 氢键受体数3.0氢键供体数2.0可旋转键数3.0

物理性质

• 沸点613.9±45.0 °C(预测)
• 闪点223.3±28.7 °C
• 密度1.80±0.1 g/cm3(预测)
• pKa:11.06±0.40(预测)
• PSA:83.08
• LogP:4.0692
• 储存条件避光干燥环境，2-8°C
• 产品应用该化合物用于合成来自3,4,4二硝基苯基氯和1,2,2-甲氧乙烷的2-[3-IODO-IDO-1 H-INDAZOL-6-6-HYM]SULFIMILD.该反应通过与磺酰卤化物的核生殖替代反应而产生.该聚苯胺组可以被溴,氯或氟等其它组替代,以合成该化合物的不同衍生物.

MSDS等安全信息

• 警示词Warning
• 危险描述H302-H315-H319-
• 防范说明P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501-
• 安全声明CAUT

上下游产品

合成工艺路线路线简述

• 合成目标产物 Benzamide, 2-[(3-Iodo-1H-Indazol-6-yl)Thio]-N-Methyl- 主要起始原料 Axitinib Impurity B
• 261953-36-0 + 20054-45-9 = 885126-34-1
  反应条件:1.1 Reagents: Cesium Hydroxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine] Solvents: N-Methyl-2-Pyrrolidone,Water; 18 H,80 °C1.2 Reagents: Potassium Hydroxide,Iodine Solvents: N-Methyl-2-Pyrrolidone
  标题:A Novel D-Glucosamine-Derived Pyridyl-Triazole@palladium Catalyst For Solvent-Free Mizoroki-Heck Reactions And Its Application In The Synthesis Of Axitinib
  作者:Shen,Chao; Et Al
  参考文献:Green Chemistry 日期:2015 卷标:17(1) 页码:225-230]
  
  261953-36-0 + 110-87-2 = 885126-34-1
  反应条件:1.1 Reagents: Methanesulfonic Acid Solvents: Dichloromethane,Tetrahydrofuran; 0 °C2.1 Reagents: Tripotassium Phosphate,Poly(Oxy-1,2-Ethanediyl),α-[4-[[3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trime... Catalysts: Zinc,Nickel,Dibromobis(1,10-Phenanthroline-N1,N10)-,(Oc-6-22)- Solvents: Acetone,Water; 24 H,55 °C2.2 Reagents: Hydrochloric Acid Solvents: Methanol,Water; Rt -> 60 °C3.1 Reagents: Potassium Hydroxide,Iodine,Poly(Oxy-1,2-Ethanediyl),α-[4-[[3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trime... Solvents: N-Methyl-2-Pyrrolidone,Water; Overnight,60 °C3.2 Reagents: Tripotassium Phosphate Solvents: Water
  标题:Safe,Scalable,Inexpensive,And Mild Nickel-Catalyzed Migita-Like C-S Cross-Couplings In Recyclable Water
  作者:Yu,Tzu-Yu; Et Al
  参考文献:Angewandte Chemie 日期:2021 卷标:60(7) 页码:3708-3713]
  
  261953-36-0 + 20054-45-9 = 885126-34-1
  反应条件:1.1 Reagents: Sodium Bicarbonate Catalysts: Tris(Dibenzylideneacetone)Dipalladium,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine] Solvents: N-Methyl-2-Pyrrolidone; 30 Min,25 °C1.2 Solvents: N-Methyl-2-Pyrrolidone; 1 H,25 °C; 2 H,50 °C1.3 Reagents: Potassium Hydroxide,Iodine Solvents: N-Methyl-2-Pyrrolidone,Water; 30 Min,25 °C; 5 H,25 °C1.4 Reagents: L-Ascorbic Acid Solvents: Water; 1 H,45 °C1.5 Reagents: Methanol; 3 H,45 °C1.6 Reagents: Propylenediamine Solvents: Methanol,N-Methyl-2-Pyrrolidone,Water; 45 °C -> 60 °C; 55 °C
  标题:Development Of An Efficient Pd-Catalyzed Coupling Process For Axitinib
  作者:Chekal,Brian P.; Et Al
  参考文献:Organic Process Research & Development 日期:2014 卷标:18(1) 页码:266-274]
  
  1266386-30-4 + 20054-45-9 = 885126-34-1
  反应条件:1.1 Reagents: Tripotassium Phosphate,Poly(Oxy-1,2-Ethanediyl),α-[4-[[3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trime... Catalysts: Zinc,Nickel,Dibromobis(1,10-Phenanthroline-N1,N10)-,(Oc-6-22)- Solvents: Acetone,Water; 24 H,55 °C1.2 Reagents: Hydrochloric Acid Solvents: Methanol,Water; Rt -> 60 °C2.1 Reagents: Potassium Hydroxide,Iodine,Poly(Oxy-1,2-Ethanediyl),α-[4-[[3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trime... Solvents: N-Methyl-2-Pyrrolidone,Water; Overnight,60 °C2.2 Reagents: Tripotassium Phosphate Solvents: Water
  标题:Safe,Scalable,Inexpensive,And Mild Nickel-Catalyzed Migita-Like C-S Cross-Couplings In Recyclable Water
  作者:Yu,Tzu-Yu; Et Al
  参考文献:Angewandte Chemie 日期:2021 卷标:60(7) 页码:3708-3713]
  
  2527-58-4 = 885126-34-1
  反应条件:1.1 Reagents: Sodium Borohydride Solvents: Tetrahydrofuran; Rt1.2 Reagents: Acetic Acid Solvents: Tetrahydrofuran; Rt2.1 Reagents: Tripotassium Phosphate,Poly(Oxy-1,2-Ethanediyl),α-[4-[[3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trime... Catalysts: Zinc,Nickel,Dibromobis(1,10-Phenanthroline-N1,N10)-,(Oc-6-22)- Solvents: Acetone,Water; 24 H,55 °C2.2 Reagents: Hydrochloric Acid Solvents: Methanol,Water; Rt -> 60 °C3.1 Reagents: Potassium Hydroxide,Iodine,Poly(Oxy-1,2-Ethanediyl),α-[4-[[3,4-Dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-Trime... Solvents: N-Methyl-2-Pyrrolidone,Water; Overnight,60 °C3.2 Reagents: Tripotassium Phosphate Solvents: Water
  标题:Safe,Scalable,Inexpensive,And Mild Nickel-Catalyzed Migita-Like C-S Cross-Couplings In Recyclable Water
  作者:Yu,Tzu-Yu; Et Al
  参考文献:Angewandte Chemie 日期:2021 卷标:60(7) 页码:3708-3713

海关参考信息

• 2912110000-甲醛
  2912210000-苯甲醛
  2924199090-其他无环酰胺
  2921199090-其他无环单胺
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