Sedaxane

Base Information

• Chemical Name: Sedaxane
• CAS No.: 874967-67-6
• Deprecated CAS: 1135442-04-4,1196799-59-3,1196799-59-3
• Molecular Formula: C18H19F2N3O
• Molecular Weight: 331.365
• European Community (EC) Number: 688-331-2
• UNII: UHZ33J8Z9F
• DSSTox Substance ID: DTXSID2058207
• Nikkaji Number: J3.173.235B
• Wikidata: Q17592209
• Wikipedia: Sedaxane
• Mol file: 874967-67-6.mol

Synonyms:N-(2-(1,1'-bicyclopropyl)-2-ylphenyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide;sedaxane

Chemical Property of Sedaxane

Chemical Property:

• Boiling Point: 397.8±42.0 °C(Predicted)
• PKA: 12.23±0.70(Predicted)
• PSA: 46.92000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 4.19650
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 331.14961856
• Heavy Atom Count: 24
• Complexity: 485

Purity/Quality:

N-(2-([1,1'-Bi(cyclopropan)]-2-yl)phenyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide 95+% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3CC3C4CC4

Technology Process of Sedaxane

There total 10 articles about Sedaxane 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: 96.0%

3‐difluoromethyl‐1‐methylpyrazole-4-carbonyl chloride (141573-96-8) + 2-([1,1'-bi(cyclopropane)]-2-yl)aniline (890408-75-0) → sedaxane (874967-67-6)

Guidance literature:

In toluene; at 25 - 85 ℃; under 300.03 Torr;

Reference yield: 85.0%

ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate (141573-95-7) + 2-([1,1'-bi(cyclopropane)]-2-yl)aniline (890408-75-0) → sedaxane (874967-67-6)

Guidance literature:

With aluminum (III) chloride; triethylamine; In 1,4-dioxane; for 1h;

Reference yield: 81.4%

2-([1,1'-bi(cyclopropane)]-2-yl)aniline (890408-75-0) + 4-bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole (1089212-38-3) + carbon monoxide (201230-82-2) → sedaxane (874967-67-6)

Guidance literature:

With (2,2-dimethylpropane-1,3-diyl)bis(diphenylphosphane); 1,8-diazabicyclo[5.4.0]undec-7-ene; bis(benzonitrile)palladium(II) dichloride; In N,N-dimethyl-formamide; at 20 - 150 ℃; under 11251.1 Torr; Autoclave;

upstream raw materials:

3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

2-([1,1'-bi(cyclopropane)]-2-yl)aniline

4-bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole

carbon monoxide

Refernces

• 1、 -. "PROCESS FOR THE MANUFACTURE OF PYRAZOLE COMPOUNDS". Page/Page column 23. . Retrieved 2019/07/13.
• 2、 -. "PROCESS FOR THE PREPARATION OF PYRAZOLE-4-CARBOXAMIDES". Page/Page column 23. . Retrieved 2016/03/12.