5-Bromo-6-fluoro-3-methyl-1H-indazole

Base Information

• Chemical Name: 5-Bromo-6-fluoro-3-methyl-1H-indazole
• CAS No.: 864773-66-0
• Molecular Formula: C8H6 Br F N2
• Molecular Weight: 229.05
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60696185
• Wikidata: Q82625682
• Mol file: 864773-66-0.mol

Synonyms:5-BROMO-6-FLUORO-3-METHYL-1H-INDAZOLE;864773-66-0;5-bromo-6-fluoro-3-methyl-2H-indazole;1H-Indazole, 5-bromo-6-fluoro-3-methyl-;SCHEMBL562141;DTXSID60696185;LAHMHTLOIHUMFQ-UHFFFAOYSA-N;MFCD11044590;AKOS016003893;PB20538;AS-34151;(+)-BIOTIN-EPSILON-AMINOCAPROICACID;AM20120435;CS-0050575;FT-0751987;A850409;J-517125

Chemical Property of 5-Bromo-6-fluoro-3-methyl-1H-indazole

Chemical Property:

• Boiling Point: 340.4±37.0 °C(Predicted)
• PKA: 12.35±0.40(Predicted)
• PSA: 28.68000
• Density: 1.738±0.06 g/cm3(Predicted)
• LogP: 2.77290
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 227.96984
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

99%, ^*data from raw suppliers

5-Bromo-6-fluoro-3-methyl-1H-indazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C=C(C(=CC2=NN1)F)Br

Technology Process of 5-Bromo-6-fluoro-3-methyl-1H-indazole

There total 2 articles about 5-Bromo-6-fluoro-3-methyl-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: 85.0%

1-(5-bromo-2,4-difluorophenyl)ethan-1-one (864773-64-8) → 5-bromo-6-fluoro-3-methyl-1H-indazole (864773-66-0)

Guidance literature:

With hydrazine hydrate; In water; ethylene glycol; at 100 - 150 ℃; for 22h;

Reference yield: 80.0%

1-(5-bromo-2,4-difluorophenyl)ethanone hydrazone (864773-65-9) → 5-bromo-6-fluoro-3-methyl-1H-indazole (864773-66-0)

Guidance literature:

In pyridine; at 120 ℃;

Reference yield:

5-bromo-6-fluoro-3-methyl-1H-indazole (864773-66-0) → 7-(5-chloro-6-isobutoxypyridin-3-yl)-5-methyl-7H-isoxazolo[4,5-f]indazol-3-amine

Guidance literature:

Multi-step reaction with 3 steps

1.1: 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / N,N-dimethyl-formamide / 4 h / 120 °C / Inert atmosphere

2.1: potassium carbonate; copper(l) iodide; N,N`-dimethylethylenediamine / acetonitrile / 16 h / 100 °C

3.1: potassium tert-butylate; acetone oxime / N,N-dimethyl-formamide / 1 h / 0 - 20 °C

3.2: 16 h / 80 °C

With 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; copper(l) iodide; potassium tert-butylate; potassium carbonate; N,N`-dimethylethylenediamine; acetone oxime; In N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

1-(5-bromo-2,4-difluorophenyl)ethanone hydrazone

1-(5-bromo-2,4-difluorophenyl)ethan-1-one

Downstream raw materials:

C₉H₈BrFN₂

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