3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

Base Information

• Chemical Name: 3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
• CAS No.: 63900-79-8
• Molecular Formula: C10H13 N O4
• Molecular Weight: 211.218
• Hs Code.: 2933990090
• NSC Number: 22701
• DSSTox Substance ID: DTXSID70980820
• Wikidata: Q82966856
• Mol file: 63900-79-8.mol

Synonyms:63900-79-8;3-(ethoxycarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;NSC22701;Oprea1_100035;DTXSID70980820;NSC-22701;STK408822;AKOS005453916

Chemical Property of 3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.47E-08mmHg at 25°C
• Boiling Point: 441.1°C at 760 mmHg
• Flash Point: 220.6°C
• PSA: 79.39000
• Density: 1.262g/cm³
• LogP: 1.50640
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.08445790
• Heavy Atom Count: 15
• Complexity: 266

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

There total 4 articles about 3-ethoxycarbonyl-4,5-dimethyl-1H-pyrrole-2-carboxylic 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:

→ 4,5-dimethyl-pyrrole-2,3-dicarboxylic acid-3-ethyl ester (63900-79-8)

Guidance literature:

With sodium hydroxide; water; pH 6;

DOI:10.1021/ja01852a010

Reference yield:

3-amino-butan-2-one (52648-79-0,114041-77-9) + diethyl oxaloacetate (108-56-5) → 4,5-dimethyl-pyrrole-2,3-dicarboxylic acid-3-ethyl ester (63900-79-8)

Guidance literature:

With alkali;

Reference yield:

4-ethoxy-3,4-dioxobutanoic acid (7597-72-0) + 3-amino-butan-2-one (52648-79-0,114041-77-9) → 4,5-dimethyl-pyrrole-2,3-dicarboxylic acid-3-ethyl ester (63900-79-8)

Guidance literature:

With alkali;

upstream raw materials:

4-ethoxy-3,4-dioxobutanoic acid

3-amino-butan-2-one

diethyl oxaloacetate

Downstream raw materials:

4,5-dimethyl-1H-pyrrole-2-carbaldehyde

2,3-dimethyl-1H-pyrrole