2-(5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl)benzoic acid

Base Information

• Chemical Name: 2-(5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl)benzoic acid
• CAS No.: 120562-90-5
• Molecular Formula: C16H15 N O5
• Molecular Weight: 301.299
• Hs Code.: 2933990090
• European Community (EC) Number: 630-203-5
• DSSTox Substance ID: DTXSID90377450
• Wikidata: Q82166670
• Mol file: 120562-90-5.mol

Synonyms:120562-90-5;2-(5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl)benzoic acid;2-(5-ethoxycarbonyl-1-methylpyrrole-3-carbonyl)benzoic acid;2-([5-(ethoxycarbonyl)-1-methyl-1h-pyrrol-3-yl]carbonyl)benzenecarboxylic acid;2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzoic acid;2-[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl]benzoic acid;2-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzenecarboxylic acid;DTXSID90377450;NSBVSILGKAWZDW-UHFFFAOYSA-N;MFCD06200987;AKOS005071216;2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]-carbonyl}benzenecarboxylic acid;FT-0680691;8X-0729;J-506102;2-([5-(ETHOXYCARBONYL)-1-METHYL-1H-PYRROL-3-YL]CARBONYL)BENZENECARBOXYLICACID

Chemical Property of 2-(5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl)benzoic acid

Chemical Property:

• Vapor Pressure: 6.66E-12mmHg at 25°C
• Melting Point: 183-186°C
• Boiling Point: 526.2°Cat760mmHg
• Flash Point: 272.1°C
• PSA: 85.60000
• Density: 1.26g/cm³
• LogP: 2.13100
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 301.09502258
• Heavy Atom Count: 22
• Complexity: 450

Purity/Quality:

98%min ^*data from raw suppliers

2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]-carbonyl}benzenecarboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CN1C)C(=O)C2=CC=CC=C2C(=O)O

Technology Process of 2-(5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl)benzoic acid

There total 1 articles about 2-(5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl)benzoic 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: 83.0%

phthalic anhydride (85-44-9) + ethyl 1-methyl-1H-pyrrole-2-carboxylate (23466-27-5) → 4-(2-Carboxy-benzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid ethyl ester (120562-90-5)

Guidance literature:

aluminium trichloride;

Reference yield: 94.0%

4-(2-Carboxy-benzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid ethyl ester (120562-90-5) → 4-(2-Carboxy-benzyl)-1-methyl-1H-pyrrole-2-carboxylic acid ethyl ester (120562-91-6)

Guidance literature:

With triethylsilane; trifluoroacetic acid;

upstream raw materials:

phthalic anhydride

ethyl 1-methyl-1H-pyrrole-2-carboxylate

Downstream raw materials:

4-(2-Carboxy-benzyl)-1-methyl-1H-pyrrole-2-carboxylic acid ethyl ester

Refernces