Topiroxostat tosylate

Base Information

• Chemical Name: Topiroxostat tosylate
• CAS No.: 577778-88-2
• Molecular Formula: C13H8N6.C7H8O3S
• Molecular Weight: 420.451
• UNII: BT21GN8CE8
• Mol file: 577778-88-2.mol

Synonyms:Topiroxostat tosylate;Topiroxostat tosylate [MI];BT21GN8CE8;UNII-BT21GN8CE8;577778-88-2;2-Pyridinecarbonitrile, 4-(3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl)-, 4-methylbenzenesulfonate (1:1);2-Pyridinecarbonitrile, 4-(5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl)-, mono(4-methylbenzenesulfonate);SCHEMBL4681267;SCHEMBL16678787;HCEPIFBYVFRGOI-UHFFFAOYSA-N;5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,2,4-triazole p-toluenesulfonate;4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile p-toluenesulfonate

Chemical Property of Topiroxostat tosylate

Chemical Property:

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 420.10045957
• Heavy Atom Count: 30
• Complexity: 551

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N

Technology Process of Topiroxostat tosylate

There total 6 articles about Topiroxostat tosylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

3-(2-cyanopyridin-4-yl)-N,N-dimethyl-5-(pyridin-4-yl)-1H-1,2,4-triazole-1-carboxamide (1041845-96-8) + toluene-4-sulfonic acid (104-15-4) → 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile p-toluenesulfonate (577778-88-2)

Guidance literature:

In isopropyl alcohol; toluene; at 80 ℃; for 8h;

DOI:10.1016/j.tetlet.2008.05.029

Reference yield: 87.1%

[14C]-Topiroxostat (577778-58-6) + toluene-4-sulfonic acid (104-15-4) → 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile p-toluenesulfonate (577778-88-2)

Guidance literature:

With sodium ethanolate; In 1,4-dioxane; water; at 35 - 40 ℃; for 1h; Solvent;

Reference yield:

2-Cyano-4-carbomethoxypyridine (94413-64-6) → 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile p-toluenesulfonate (577778-88-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: hydrazine hydrate / ethanol / 3 h / -15 °C

2.1: sodium ethanolate / 1 h / 25 °C

2.2: 0.17 h / pH 5

2.3: 7 h / 80 °C / Reflux

3.1: sodium ethanolate / 1,4-dioxane; water / 1 h / 35 - 40 °C

With sodium ethanolate; hydrazine hydrate; In 1,4-dioxane; ethanol; water;

upstream raw materials:

3-(2-cyanopyridin-4-yl)-N,N-dimethyl-5-(pyridin-4-yl)-1H-1,2,4-triazole-1-carboxamide

toluene-4-sulfonic acid

isoniazid

4-cyanopyridine N-oxide

Refernces

• 1、 -. "Preparation method of topiroxostat". . . Retrieved 2018/03/26.