1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

Base Information

• Chemical Name: 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole
• CAS No.: 680611-86-3
• Molecular Formula: C19H17F3N2O2
• Molecular Weight: 362.351
• DSSTox Substance ID: DTXSID50470214
• Wikidata: Q82298216
• Mol file: 680611-86-3.mol

Synonyms:SGA 360;SGA-360;SGA360

Chemical Property of 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

Chemical Property:

• PSA: 36.28000
• LogP: 4.92530
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 362.12421228
• Heavy Atom Count: 26
• Complexity: 488

Purity/Quality:

99%, ^*data from raw suppliers

SGA360 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)C2=NN(C3=C2C=CC=C3C(F)(F)F)CC=C)OC
• Uses: SGA360 was developed as a selective modulator of aryl hydrocarbon (Ah) receptor activity that exhibits anti-inflammatory properties.

Technology Process of 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

There total 4 articles about 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole 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: 64.0%

allyl bromide (106-95-6) → 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole (680611-86-3) + 2-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-2H-indazole (680612-08-2)

Guidance literature:

3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole; With lithium hexamethyldisilazane; In tetrahydrofuran; N,N-dimethyl-formamide; at -15 - 20 ℃; for 1.66667 - 1.83333h;

allyl bromide; In tetrahydrofuran; N,N-dimethyl-formamide; at 15 - 25 ℃; for 40 - 50h; Product distribution / selectivity;

Reference yield: 40.0%

3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole (680611-18-1,875795-86-1) + allyl bromide (106-95-6) → 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole (680611-86-3) + 2-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-2H-indazole (680612-08-2)

Guidance literature:

3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 20 - 60 ℃;

allyl bromide; In N,N-dimethyl-formamide; mineral oil; at 60 ℃; for 4h;

DOI:10.1021/tx100045h

Reference yield:

3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole (680611-18-1,875795-86-1) + allyl bromide (106-95-6) → 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole (680611-86-3)

Guidance literature:

With sodium hydride; In DMF (N,N-dimethyl-formamide); at 20 - 50 ℃;

upstream raw materials:

allyl bromide

3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

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