ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate
• CAS No.: 1269293-48-2
• Molecular Formula: C7H9BrN2O2
• Molecular Weight: 233.065
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90693384
• Wikidata: Q82622434
• Mol file: 1269293-48-2.mol

Synonyms:ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate;1269293-48-2;Ethyl 5-Bromo-1-methylpyrazole-3-carboxylate;Ethyl5-bromo-1-methyl-1H-pyrazole-3-carboxylate;MFCD17168482;SCHEMBL15519242;DTXSID90693384;AZFAPSHASGINRH-UHFFFAOYSA-N;AMY12019;AKOS015914885;DS-6077;SY032835;CS-0030003;FT-0747138;EN300-253195;ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate, 98%;1H-Pyrazole-3-carboxylic acid, 5-bromo-1-methyl-, ethyl ester

Chemical Property of ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate

Chemical Property:

• Boiling Point: 294.216 °C at 760 mmHg
• PKA: -1.28±0.10(Predicted)
• Flash Point: 131.737 °C
• PSA: 44.12000
• Density: 1.588 g/cm³
• LogP: 1.35930
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 231.98474
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-bromo-1-methyl-1H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NN(C(=C1)Br)C

Technology Process of ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate

There total 2 articles about ethyl 5-bromo-1-methyl-1H-pyrazole-3-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: 55.9%

ethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate (51986-17-5) → ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate (1269293-48-2)

Guidance literature:

With phosphorus(V) oxybromide; In acetonitrile; for 15h; Reflux;

Reference yield:

acetylenedicarboxylic acid diethyl ester (762-21-0) → ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate (1269293-48-2)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether; water / 0.5 h / -10 - 0 °C

2: phosphorus(V) oxybromide / acetonitrile / 15 h / Reflux

With phosphorus(V) oxybromide; In diethyl ether; water; acetonitrile;

Reference yield: 96.0%

ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate (1269293-48-2) + 5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-2-(4-methoxybenzyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyrido[3,4-d]pyridazin-1(2H)-one → ethyl 5-(5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)-amino)-2-(4-methoxybenzyl)-1-oxo-1,2-dihydropyrido[3,4-d]-pyridazin-8-yl)-1-methyl-1H-pyrazole-3-carboxylate

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In 1,4-dioxane; water; at 25 - 100 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c01161

upstream raw materials:

ethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

acetylenedicarboxylic acid diethyl ester

Downstream raw materials:

5-bromo-1-methyl-1H-pyrazole-3-carboxylic acid

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