4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine

Base Information

• Chemical Name: 4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine
• CAS No.: 96446-86-5
• Molecular Formula: C13H12N2O4S
• Molecular Weight: 292.31000
• DSSTox Substance ID: DTXSID10393293
• Wikidata: Q82192023
• ChEMBL ID: CHEMBL1453132

Synonyms:96446-86-5;4-(5-nitro-1-benzothiophene-2-carbonyl)morpholine;Morpholine, 4-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-;morpholino(5-nitrobenzo[b]thiophen-2-yl)methanone;Oprea1_421485;MLS000703532;SCHEMBL6233482;CHEMBL1453132;morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone;DTXSID10393293;HMS2681D03;AKOS001358980;9P-515S;SMR000322931;CS-0293577;EU-0072507;SR-01000109594;SR-01000109594-1;Z51851599;F0447-0044

Chemical Property of 4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine

Chemical Property:

• PSA: 103.60000
• LogP: 2.74300
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 292.05177804
• Heavy Atom Count: 20
• Complexity: 394

Purity/Quality:

99% ^*data from raw suppliers

MORPHOLINO(5-NITRO-1-BENZOTHIOPHEN-2-YL)METHANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCN1C(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Technology Process of 4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine

There total 4 articles about 4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine 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:

morpholine (110-91-8,99108-56-2) + 5-nitrobenzo[b]thiophene-2-carboxylic acid (6345-55-7) → 4-[(5-nitro-1-benzothien-2-yl)carbonyl]morpholine (96446-86-5)

Guidance literature:

With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1021/jm060814b

Reference yield:

methyl 5-nitrobenzo[b]thiophene-2-carboxylate (20699-86-9) → 4-[(5-nitro-1-benzothien-2-yl)carbonyl]morpholine (96446-86-5)

Guidance literature:

Multi-step reaction with 2 steps

1: lithium hydroxide / tetrahydrofuran / 16 h / 20 °C

2: benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C

With lithium hydroxide; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm060814b

Reference yield:

2-chloro-5-nitrobenzaldehyde (6361-21-3) → 4-[(5-nitro-1-benzothien-2-yl)carbonyl]morpholine (96446-86-5)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium hydroxide / N,N-dimethyl-formamide / 1 h / 20 °C

2: lithium hydroxide / tetrahydrofuran / 16 h / 20 °C

3: benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C

With potassium hydroxide; lithium hydroxide; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm060814b

upstream raw materials:

morpholine

5-Nitrobenzothiophene-2-carboxoyl Chloride

5-nitrobenzo[b]thiophene-2-carboxylic acid

methyl 5-nitrobenzo[b]thiophene-2-carboxylate

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