3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester

Base Information

• Chemical Name: 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester
• CAS No.: 5448-17-9
• Molecular Formula: C10H13NO4
• Molecular Weight: 211.2145
• NSC Number: 17460
• DSSTox Substance ID: DTXSID00202880
• Nikkaji Number: J2.133.339E
• Wikidata: Q83076218
• Mol file: 5448-17-9.mol

Synonyms:5448-17-9;3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester;dimethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate;dimethyl 3,5-dimethyl 1h-pyrrole-2,4-dicarboxylate;1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, dimethyl ester;NSC17460;Enamine_005104;SCHEMBL7256405;DTXSID00202880;HMS1408H22;NSC 17460;NSC-17460;AKOS033728675;IDI1_007691;1H-Pyrrole-2, 3,5-dimethyl-, dimethyl ester;dimethyl 3,5-dimethylpyrrole-2,4-dicarboxylate;SR-01000040783;dimethyl3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate;SR-01000040783-1;Z20060702;2,4-dimethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Chemical Property of 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester

Chemical Property:

• Vapor Pressure: 5.57E-05mmHg at 25°C
• Boiling Point: 346.9°Cat760mmHg
• Flash Point: 163.6°C
• Density: 1.199g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.08445790
• Heavy Atom Count: 15
• Complexity: 266

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester

There total 2 articles about 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid dimethyl ester 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: 87.0%

acetoacetic acid methyl ester (105-45-3) → dimethyl 3,5-dimethylpyrrole-2,4-dicarboxylate (5448-17-9)

Guidance literature:

With acetic acid; palladium/activated carbon; In water;

Reference yield:

→ dimethyl 3,5-dimethylpyrrole-2,4-dicarboxylate (5448-17-9)

Guidance literature:

Knorr-Synthese;

DOI:10.1021/jf60189a013

Reference yield:

dimethyl 3,5-dimethylpyrrole-2,4-dicarboxylate (5448-17-9) → 2-formyl-4-methylpyrrole-3,5-dicarboxylic acid (79754-38-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 55 percent / sulphuryl chloride

2: 86 percent / aq. KOH / Heating

With potassium hydroxide; sulfuryl dichloride;

DOI:10.1039/P19810002656

upstream raw materials:

acetoacetic acid methyl ester

Downstream raw materials:

2-formyl-4-methylpyrrole-3,5-dicarboxylic acid

Refernces

• 1、 -. "Process for the preparation of 2,4-dimethyl-3,5-bisalkoxycarbonylpyrrole". . . Retrieved 2008/06/13.