5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid

Base Information

• Chemical Name: 5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid
• CAS No.: 67858-48-4
• Molecular Formula: C7H7NO4
• Molecular Weight: 169.13500
• European Community (EC) Number: 841-564-5
• DSSTox Substance ID: DTXSID701288608
• Nikkaji Number: J2.325.941I

Synonyms:67858-48-4;5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid;1H-pyrrole-2,4-dicarboxylic acid 2-methyl ester;5-methoxycarbonyl-1H-pyrrole-3-carboxylic acid;SCHEMBL1664710;DCLXLCVLMVUYQH-UHFFFAOYSA-N;DTXSID701288608;MFCD13183827;AKOS022637814;2-Methyl 1H-pyrrole-2,4-dicarboxylate;AS-43857;EN300-221862;5-(methoxycarbonyl)-1H-pyrrole-3-carboxylicacid;Z1255495420

Chemical Property of 5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid

Chemical Property:

• PSA: 79.39000
• LogP: 0.49950
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.03750770
• Heavy Atom Count: 12
• Complexity: 204

Purity/Quality:

95% ^*data from raw suppliers

5-(methoxycarbonyl)-1H-pyrrole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CN1)C(=O)O

Technology Process of 5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid

There total 2 articles about 5-(methoxycarbonyl)-1H-pyrrole-3-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: 92.0%

methyl 4-formyl-1H-pyrrole-2-carboxylate (40611-79-8) → 5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid (67858-48-4)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; dihydrogen peroxide; In acetonitrile;

DOI:10.1016/j.tetlet.2006.04.135

Reference yield:

→ 5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid (67858-48-4)

Guidance literature:

entspr. Formylester 5a/Aceton, 1. KMnO4/Aceton/H2O, 2. NaHSO3/HCl;

DOI:10.1021/jo00419a029

Reference yield: 94.0%

methanol (67-56-1) + 5-(methoxycarbonyl)-1H-pyrrole-3-carboxylic acid (67858-48-4) → pyrrole-2,4-dicarboxylic acid dimethyl ester (2818-07-7)

Guidance literature:

With chloro-trimethyl-silane; at 20 ℃;

DOI:10.1016/j.bmcl.2006.10.096

upstream raw materials:

methyl 4-formyl-1H-pyrrole-2-carboxylate

Downstream raw materials:

pyrrole-2,4-dicarboxylic acid dimethyl ester

1-oxo-2-[2-(4-piperidin-1-ylmethyl-phenyl)-ethyl]-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine-7-carboxylic acid

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