Ethyl 5-methyl-1H-indazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-methyl-1H-indazole-3-carboxylate
• CAS No.: 1908-01-6
• Molecular Formula: C₁₁H₁₂N₂O₂
• Molecular Weight: 204.228
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00506971
• Wikidata: Q82362955
• Mol file: 1908-01-6.mol

Synonyms:ETHYL 5-METHYL-1H-INDAZOLE-3-CARBOXYLATE;1908-01-6;1H-Indazole-3-carboxylic acid, 5-methyl-, ethyl ester;5-Methyl-1H-indazole-3-carboxylic acid ethyl ester;DTXSID00506971;MFCD06659781;AKOS016003626;AB26291;AS-30715;SY020648;Ethyl 5-methyl-2H-indazole-3-carboxylate;AM20120448;CS-0196925;FT-0693336;1H-Pyrazole-3-carboxylic acid, 4-(1-methylethyl)-, ethyl ester

Chemical Property of Ethyl 5-methyl-1H-indazole-3-carboxylate

Chemical Property:

• Boiling Point: 368.4±22.0 °C(Predicted)
• PKA: 12.16±0.40(Predicted)
• PSA: 54.98000
• Density: 1.232±0.06 g/cm3(Predicted)
• LogP: 2.04800
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 204.089877630
• Heavy Atom Count: 15
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-methyl-1H-indazole-3-carboxylate 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NNC2=C1C=C(C=C2)C

Technology Process of Ethyl 5-methyl-1H-indazole-3-carboxylate

There total 5 articles about Ethyl 5-methyl-1H-indazole-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: 98.0%

C11H15NO2 → 3-ethoxycarbonyl-5-methyl-1H-indazole (1908-01-6)

Guidance literature:

With tert.-butylnitrite; acetic acid; In acetonitrile; at 20 - 25 ℃; for 1h; Flow reactor;

Reference yield:

diazoacetic acid ethyl ester (623-73-4) + 4-methyl-2-(trimethylsilyl)phenyl trifluoromethanesulfonate (262373-15-9) → 3-ethoxycarbonyl-6-methyl-1H-indazole (4498-69-5) + 3-ethoxycarbonyl-5-methyl-1H-indazole (1908-01-6)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; In tetrahydrofuran; at 20 ℃; for 24h; Title compound not separated from byproducts.;

DOI:10.1002/anie.200700101

Reference yield:

5-methyl-indole-2,3-dione (608-05-9) → 3-ethoxycarbonyl-5-methyl-1H-indazole (1908-01-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / water / 0.5 h / 50 °C

1.2: 1 h / 0 °C

1.3: 18 h / 0 - 20 °C

2.1: sulfuric acid / 5 h / 100 °C

With sulfuric acid; sodium hydroxide; In water;

DOI:10.1021/jm400742j

upstream raw materials:

diazoacetic acid ethyl ester

4-methyl-2-(trimethylsilyl)phenyl trifluoromethanesulfonate

ethanol

5-methyl-1H-indazole-3-carboxylic acid

Downstream raw materials:

5-methyl-1-(3-methylbenzoyl)-1H-indazole-3-carboxylic acid ethyl ester

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