tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate

Base Information

• Chemical Name: tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate
• CAS No.: 174180-43-9
• Molecular Formula: C13H15FN2O2
• Molecular Weight: 250.26900
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70706603
• Wikidata: Q82640058
• Mol file: 174180-43-9.mol

Synonyms:174180-43-9;tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate;tert-butyl 6-fluoro-3-methylindazole-1-carboxylate;SCHEMBL8212259;tert-Butyl6-fluoro-3-methyl-1H-indazole-1-carboxylate;DTXSID70706603;DUCCZQPTYHOBJG-UHFFFAOYSA-N;O-HYDROXY-BETA-PHENYLPROPIOPHENONE;FT-0752144;J-524758;6-Fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester

Chemical Property of tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate

Chemical Property:

• Boiling Point: 349.3±34.0 °C(Predicted)
• PKA: -1.16±0.50(Predicted)
• PSA: 44.12000
• Density: 1.19±0.1 g/cm3(Predicted)
• LogP: 3.26700
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.11175589
• Heavy Atom Count: 18
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl6-fluoro-3-methyl-1H-indazole-1-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C2=C1C=CC(=C2)F)C(=O)OC(C)(C)C

Technology Process of tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate

There total 2 articles about tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate 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:

(Boc)2 O + triethylamine (121-44-8) + 6-fluoro-3-methyl-1H-indazole (159305-16-5) → 6-Fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester (174180-43-9)

Guidance literature:

With dmap; hydrazine; In ethanol; 2',4'-difluoroacetophenone; acetonitrile;

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) + 6-fluoro-3-methyl-1H-indazole (159305-16-5) → 6-Fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester (174180-43-9)

Guidance literature:

With dmap; triethylamine; In acetonitrile;

DOI:10.1021/jm970265x

Reference yield: 57.0%

6-Fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester (174180-43-9) → tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate (174180-95-1)

Guidance literature:

With N-Bromosuccinimide; Perbenzoic acid; In tetrachloromethane; for 4.5h; Heating;

DOI:10.1021/jm970265x

upstream raw materials:

di-tert-butyl dicarbonate

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

triethylamine

Downstream raw materials:

tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate

6-Fluoro-3-(1-{[isopropyl-(4-methoxy-phenyl)-carbamoyl]-methyl}-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylmethyl)-indazole-1-carboxylic acid tert-butyl ester