Methyl 3-acetamido-5-nitrothiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-acetamido-5-nitrothiophene-2-carboxylate
• CAS No.: 80615-54-9
• Molecular Formula: C₈H₈N₂O₅S
• Molecular Weight: 244.228
• DSSTox Substance ID: DTXSID90513513
• Nikkaji Number: J1.835.081E
• Wikidata: Q82373366
• Mol file: 80615-54-9.mol

Synonyms:80615-54-9;Methyl 3-acetamido-5-nitrothiophene-2-carboxylate;METHYL 3-(ACETYLAMINO)-5-NITROTHIOPHENE-2-CARBOXYLATE;2-Thiophenecarboxylicacid, 3-(acetylamino)-5-nitro-, methyl ester;Methyl3-acetamido-5-nitrothiophene-2-carboxylate;SCHEMBL10746173;DTXSID90513513;MFCD11616107;AKOS027427638;AS-71915;CS-0061067;W18388;3-Acetylamino-5-nitrothiophene-2-carboxylic acid methyl ester

Chemical Property of Methyl 3-acetamido-5-nitrothiophene-2-carboxylate

Chemical Property:

• PSA: 129.46000
• LogP: 1.99750
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 244.01539253
• Heavy Atom Count: 16
• Complexity: 316

Purity/Quality:

95% ^*data from raw suppliers

Methyl3-acetamido-5-nitrothiophene-2-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=C(SC(=C1)[N+](=O)[O-])C(=O)OC

Technology Process of Methyl 3-acetamido-5-nitrothiophene-2-carboxylate

There total 3 articles about Methyl 3-acetamido-5-nitrothiophene-2-carboxylate 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: 51.0%

3-acetylamine-2-thiophenecarboxylic acid methyl ester (22288-79-5) → methyl 3-acetamido-4-nitrothiophene-2-carboxylate (80615-53-8) + 2-carbomethoxy-3-acetamido-5-nitro-thiophene (80615-54-9)

Guidance literature:

With sulfuric acid; nitric acid; at -25 - 0 ℃;

DOI:10.1002/hlca.19980810103

Reference yield: 38.0%

3-acetylamine-2-thiophenecarboxylic acid methyl ester (22288-79-5) → 2-carbomethoxy-3-acetamido-5-nitro-thiophene (80615-54-9)

Guidance literature:

With sulfuric acid; nitric acid; at -30 - -25 ℃;

DOI:10.1016/S0960-894X(97)00300-4

Reference yield:

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) → 2-carbomethoxy-3-acetamido-5-nitro-thiophene (80615-54-9)

Guidance literature:

Multi-step reaction with 2 steps

1: HNO₃; H₂SO₄

With sulfuric acid; nitric acid;

DOI:10.1016/S0960-894X(00)00574-6

upstream raw materials:

3-acetylamine-2-thiophenecarboxylic acid methyl ester

Methyl 3-aminothiophene-2-carboxylate

Downstream raw materials:

5-Amino-3-((S)-2-benzyloxycarbonylamino-propionylamino)-thiophene-2-carboxylic acid methyl ester

3-((S)-2-Benzyloxycarbonylamino-propionylamino)-5-nitro-thiophene-2-carboxylic acid methyl ester

3,5-Bis-((S)-2-benzyloxycarbonylamino-propionylamino)-thiophene-2-carboxylic acid methyl ester

5-nitro-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid methyl ester

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