3-methyl-1H-pyrrole-2,4-dicarboxylic acid

Base Information

• Chemical Name: 3-methyl-1H-pyrrole-2,4-dicarboxylic acid
• CAS No.: 3780-41-4
• Molecular Formula: C7H7NO4
• Molecular Weight: 169.13500
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40332135
• Nikkaji Number: J2.783.702F
• Wikidata: Q27114149
• Metabolomics Workbench ID: 69909
• Mol file: 3780-41-4.mol

Synonyms:3-methylpyrrole-2,4-dicarboxylic acid

Chemical Property of 3-methyl-1H-pyrrole-2,4-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 4.18E-10mmHg at 25°C
• Melting Point: >300℃
• Boiling Point: 482.1oC at 760 mmHg
• PKA: 4.51±0.50(Predicted)
• Flash Point: 245.4oC
• PSA: 90.39000
• Density: 1.55g/cm3
• LogP: 0.71950
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.03750770
• Heavy Atom Count: 12
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-1H-pyrrole-2,4-dicarboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC=C1C(=O)O)C(=O)O

Technology Process of 3-methyl-1H-pyrrole-2,4-dicarboxylic acid

There total 4 articles about 3-methyl-1H-pyrrole-2,4-dicarboxylic acid 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%

di-tert-butyl 3-methyl-1H-pyrrole-2,4-dicarboxylate (519014-54-1) → 3-methyl-1H-pyrrole-2,4-dicarboxylic acid (3780-41-4)

Guidance literature:

With trifluoroacetic acid;

DOI:10.1016/S0040-4039(02)02487-5

Reference yield:

3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester (5448-16-8) → 3-methyl-1H-pyrrole-2,4-dicarboxylic acid (3780-41-4)

Guidance literature:

With potassium hydroxide;

Reference yield:

diethyl 5-bromo-3-methylpyrrole-2,4-dicarboxylate (4458-69-9) → 3-methyl-1H-pyrrole-2,4-dicarboxylic acid (3780-41-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Raney nickel; aq.-ethanolic NaOH / Hydrogenation

2: ethanolic KOH

With potassium hydroxide; sodium hydroxide; nickel;

upstream raw materials:

3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester

di-tert-butyl 3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-bromo-3-methylpyrrole-2,4-dicarboxylate

Downstream raw materials:

dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate

coumermycin A1