Methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
• CAS No.: 34674-75-4
• Molecular Formula: C₁₀H₈N₂O₄S
• Molecular Weight: 252.251
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70374902
• Nikkaji Number: J1.791.824I
• Wikidata: Q82163477
• Mol file: 34674-75-4.mol

Synonyms:methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate;34674-75-4;Methyl 3-amino-5-nitrobenzo[b]thiophene-2-carboxylate;MFCD00245562;SCHEMBL5251420;DTXSID70374902;WMZGLTDTPSMOMC-UHFFFAOYSA-N;STK262282;AKOS000321701;MS-7144;CS-0148780;3-Amino-2-carbomethoxy-5-nitro-benzthiophene;EN300-176815;Z274771376;3-Amino-5-nitro-1-benzothiophene-2-carboxylic acid methyl ester

Chemical Property of Methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

Chemical Property:

• PSA: 126.38000
• LogP: 3.28270
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 252.02047791
• Heavy Atom Count: 17
• Complexity: 333

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-amino-5-nitro-1-benzothiophene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C2=C(S1)C=CC(=C2)[N+](=O)[O-])N

Technology Process of Methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

There total 10 articles about Methyl 3-amino-5-nitro-1-benzothiophene-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: 98.0%

2-fluoro-5-nitrobenzonitrile (17417-09-3) + Methyl thioglycolate (2365-48-2) → 3-amino-5-nitrobenzo-[b]-thiophene-2-carboxylic acid methyl ester (34674-75-4)

Guidance literature:

With triethylamine; In dimethyl sulfoxide; at 25 ℃; for 2.5h;

DOI:10.1002/jhet.5570340412

Reference yield: 94.0%

4-chloro-3-cyanonitrobenzene (16588-02-6) + Methyl thioglycolate (2365-48-2) → 3-amino-5-nitrobenzo-[b]-thiophene-2-carboxylic acid methyl ester (34674-75-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide;

DOI:10.1055/s-0029-1218697

Reference yield: 88.0%

methyl 2-cyano-4-nitrothiophenoxyacetate → 3-amino-5-nitrobenzo-[b]-thiophene-2-carboxylic acid methyl ester (34674-75-4)

Guidance literature:

With triethylamine; In ethanol; for 3h; Heating;

DOI:10.1002/jhet.5570170710

upstream raw materials:

2-fluoro-5-nitrobenzonitrile

Methyl thioglycolate

4-chloro-3-cyanonitrobenzene

ethyl 2-sulfanylacetate

Downstream raw materials:

5-nitrobenzo[b]thiophen-3-amine

4-[(3-bromophenyl)amino]-8-nitro[1]benzothieno[3,2-b]pyridine-3-carbonitrile

8-amino-4-[(3-bromophenyl)amino]-[1]benzothieno[3,2-b]pyridine-3-carbonitrile

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