Methyl 1-methyl-5-nitro-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: Methyl 1-methyl-5-nitro-1H-pyrrole-2-carboxylate
• CAS No.: 13138-75-5
• Molecular Formula: C₇H₈N₂O₄
• Molecular Weight: 184.152
• European Community (EC) Number: 848-604-0
• ChEMBL ID: CHEMBL11468
• DSSTox Substance ID: DTXSID50560881
• Mol file: 13138-75-5.mol

Synonyms:13138-75-5;Methyl 1-methyl-5-nitro-1H-pyrrole-2-carboxylate;1H-PYRROLE-2-CARBOXYLIC ACID, 1-METHYL-5-NITRO-, METHYL ESTER;methyl 1-methyl-5-nitropyrrole-2-carboxylate;methyl N-methyl-5-nitro-2-pyrrolecarboxylate;CHEMBL11468;SCHEMBL8102579;DTXSID50560881;XTRZUZWXTWKINM-UHFFFAOYSA-N;CS-D1284;MFCD12179641;AKOS009098578;AKOS015898318;SB62608;AS-42110;EN300-1721248;Methyl1-methyl-5-nitro-1H-pyrrole-2-carboxylate;A888498;1-Methyl-5-nitro-1H-pyrrole-2-carboxylic acid methyl ester

Chemical Property of Methyl 1-methyl-5-nitro-1H-pyrrole-2-carboxylate

Chemical Property:

• Melting Point: 112 °C(Solv: methanol (67-56-1))
• Boiling Point: 305.2±22.0 °C(Predicted)
• PKA: -14.94±0.70(Predicted)
• Density: 1.36±0.1 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.04840674
• Heavy Atom Count: 13
• Complexity: 225

Purity/Quality:

98% ^*data from raw suppliers

Methyl1-methyl-5-nitro-1H-pyrrole-2-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Methyl 1-methyl-5-nitro-1H-pyrrole-2-carboxylate

There total 7 articles about Methyl 1-methyl-5-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: 21.1%

methyl N-methylpyrrole-2-carboxylate (37619-24-2) → 1-methyl-4-nitropyrrole-2-carboxylic acid methyl ester (13138-76-6) + N-methyl-5-nitropyrrole-2-carboxylic acid methyl ester (13138-75-5) + 1-Methyl-4,5-dinitro-1H-pyrrole-2-carboxylic acid methyl ester

Guidance literature:

With nitric acid; acetic anhydride; 1) -20 deg C, 6 h; 2) room temperature, 4 h;

DOI:10.1002/jps.2600781106

Reference yield:

methyl 5-nitro-1H-pyrrole-2-carboxylate (13138-73-3) + methyl iodide (74-88-4) → N-methyl-5-nitropyrrole-2-carboxylic acid methyl ester (13138-75-5)

Guidance literature:

In hexane; N,N-dimethyl-formamide;

Reference yield:

1-Methyl-2-pyrrolecarboxylic acid (6973-60-0) → N-methyl-5-nitropyrrole-2-carboxylic acid methyl ester (13138-75-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / sodium carbonate / acetone / 18 h / Heating

2: 21.1 percent / nitric acid, acetic anhydride / 1) -20 deg C, 6 h; 2) room temperature, 4 h

With nitric acid; acetic anhydride; sodium carbonate; In acetone;

DOI:10.1002/jps.2600781106

upstream raw materials:

methanol

1-Methyl-2-pyrrolecarboxylic acid

methyl N-methylpyrrole-2-carboxylate

methyl 5-nitro-1H-pyrrole-2-carboxylate

Downstream raw materials:

1-Methyl-5-nitro-pyrrol-2-carbonsaeure

methyl 5-amino-1-methylpyrrole-2-carboxylate

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