tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
• CAS No.: 67974-08-7
• Molecular Formula: C₁₀H₁₄N₂O₄
• Molecular Weight: 226.232
• Hs Code.: 2933990090
• European Community (EC) Number: 675-208-3
• DSSTox Substance ID: DTXSID00373822
• Wikidata: Q82162168

Synonyms:tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate;67974-08-7;tert-butyl 1-methyl-4-nitropyrrole-2-carboxylate;SCHEMBL222848;DTXSID00373822;AKOS013211021;AC-30394;CS-0108285;FT-0752277;D76768;A922851

Chemical Property of tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.000169mmHg at 25°C
• Boiling Point: 330.2oC at 760 mmHg
• Flash Point: 153.5oC
• PSA: 77.05000
• Density: 1.21g/cm3
• LogP: 2.41180
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 226.09535693
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl1-methyl-4-nitro-1H-pyrrole-2-carboxylate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C1=CC(=CN1C)[N+](=O)[O-]

Technology Process of tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

There total 8 articles about tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-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: 94.6%

1-methyl-4-nitro-2-trichloroacetylpyrrole (120122-47-6) + sodium t-butanolate (865-48-5) → 1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid tert-butyl ester (67974-08-7)

Guidance literature:

In tert-butyl alcohol; for 5h; Heating;

DOI:10.1021/ol0156796

Reference yield: 83.0%

1-methyl-4-nitro-pyrrol-2-carboxylic acid (13138-78-8) + tert-butyl alcohol (75-65-0) → 1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid tert-butyl ester (67974-08-7)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 ℃; Inert atmosphere;

Reference yield: 82.0%

1-methyl-4-nitro-pyrrol-2-carboxylic acid (13138-78-8) + isobutene (115-11-7,15220-85-6) → 1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid tert-butyl ester (67974-08-7)

Guidance literature:

With sulfuric acid; In diethyl ether; at 20 ℃; for 36h;

DOI:10.1039/b303650m

upstream raw materials:

1-methyl-4-nitro-2-trichloroacetylpyrrole

sodium t-butanolate

1-methyl-4-nitro-pyrrol-2-carboxylic acid

isobutene

Downstream raw materials:

tert-butyl 4-amino-1-methy-1H-pyrrole-2-carboxylate

4-[4-(7-acetylamino-5-benzyloxy-1-chloromethyl-1,2-dihydrobenzo[e]indol-3-yl)-4-oxobutyrylamino]-1-methyl-1H-pyrrole-2-carboxylic acid

C₆₈H₆₅Cl₂N₁₁O₁₀

4-[(9-fluorenylmethoxycarbonyl)amino]-1-methyl-2-pyrrole carboxylic acid

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