577778-88-2

Basic information

• Product Name: 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-, mono(4-methylbenzenesulfonate)
• CAS NO: 577778-88-2
• Molecular Formula: C13H8N6.C7H8O3S
• Molecular Weight: 420.451
• Mol File: 577778-88-2.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-, mono(4-methylbenzenesulfonate)(CAS DataBase Reference)
• NIST Chemistry Reference: 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-, mono(4-methylbenzenesulfonate)(577778-88-2)
• EPA Substance Registry System: 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-, mono(4-methylbenzenesulfonate)(577778-88-2)

Safety Data

• Hazardous Substances Data: 577778-88-2(Hazardous Substances Data)

Upstream product

• 577778-58-6 [14C]-Topiroxostat 
• 104-15-4 toluene-4-sulfonic acid 
• 94413-64-6 2-Cyano-4-carbomethoxypyridine 
• 36770-53-3 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]-pyridine-N-oxide 
• 14906-59-3 4-cyanopyridine N-oxide 
• 54-85-3 isoniazid 
• 1041845-96-8 3-(2-cyanopyridin-4-yl)-N,N-dimethyl-5-(pyridin-4-yl)-1H-1,2,4-triazole-1-carboxamide 

Relevant articles and documents

Zinc cyanide mediated direct α-cyanation of isonicotinic acid N-oxide. Application to the synthesis of FYX-051, a xanthine oxidoreductase inhibitor

Reaction of isonicotinic acid N-oxide 1a with dimethylcarbamoyl chloride and zinc cyanide in CH3CN at 120 °C gave the corresponding 2-cyanoisonicotinamide 2a in a good yield. This strategy was applied to the synthesis of FYX-051·TsOH 8, a xanthine oxidoreductase inhibitor.

A method for preparing holds a department he

The invention relates to a preparation method of topiroxostat, which comprises the following steps: reacting an initial raw material compound isoniazide disclosed as Formula (6) with a compound 4-cyano-pyridyl-N-oxide disclosed as Formula (5) to generate a triazole compound disclosed as Formula (4), reacting the triazole compound disclosed as Formula (4) in the presence of a copper catalyst (CuX), zinc cyanide (Zn(CN)2) and dimethylamino formyl chloride to generate a cyanotriazole compound disclosed as Formula (3), reacting the compound disclosed as Formula (3) in the presence of p-toluenesulfonic acid to generate a compound disclosed as Formula (2), and finally, alkalifying with inorganic alkali to obtain the target compound disclosed as Formula (1) (topiroxostat). The method is simple in operation and after-treatment, and greatly lowers the consumption of the zinc cyanide due to the use of the copper catalyst, so that the reaction conditions are milder, and the purity of the prepared product is high; and the method is suitable for industrial production.