5-Acetyl-2-mercapto-6-methylnicotinonitrile

Base Information

• Chemical Name: 5-Acetyl-2-mercapto-6-methylnicotinonitrile
• CAS No.: 165283-95-4
• Molecular Formula: C9H8N2OS
• Molecular Weight: 192.241
• DSSTox Substance ID: DTXSID90363075
• Nikkaji Number: J660.639C
• Wikidata: Q82146632
• Mol file: 165283-95-4.mol

Synonyms:165283-95-4;5-acetyl-2-mercapto-6-methylnicotinonitrile;5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile;5-acetyl-6-methyl-2-sulfanylpyridine-3-carbonitrile;5-Acetyl-2-mercapto-6-methyl-nicotinonitrile;5-Acetyl-6-methyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile;DTXSID90363075;MFCD00793162;AKOS000117616;AKOS003677103;10K-396S;EN300-11765;5-acetyl-3-cyano-6-methylpyridine-2(1h)-thione;Z57985386;1,2-Dihydro-5-acetyl-6-methyl-2-thioxopyridine-3-carbonitrile;5-acetyl-6-methyl-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile

Chemical Property of 5-Acetyl-2-mercapto-6-methylnicotinonitrile

Chemical Property:

• PSA: 92.55000
• LogP: 1.75298
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 192.03573406
• Heavy Atom Count: 13
• Complexity: 395

Purity/Quality:

99.90% ^*data from raw suppliers

5-acetyl-6-methyl-2-sulfanylnicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C(=S)N1)C#N)C(=O)C

Technology Process of 5-Acetyl-2-mercapto-6-methylnicotinonitrile

There total 5 articles about 5-Acetyl-2-mercapto-6-methylnicotinonitrile 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: 97.0%

Cyanothioacetamide (7357-70-2) + acetylacetone (123-54-6,81235-32-7) → 5-acetyl-6-methyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (165283-95-4)

Guidance literature:

acetylacetone; With N,N-dimethyl-formamide dimethyl acetal; In 1,4-dioxane; at 20 ℃; Inert atmosphere;

Cyanothioacetamide; With sodium methylate; sodium; In methanol; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.bmcl.2016.12.009

Reference yield: 57.0%

Cyanothioacetamide (7357-70-2) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) + acetylacetone (123-54-6,81235-32-7) → 5-acetyl-6-methyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (165283-95-4)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 24h; Ambient temperature;

DOI:10.1055/s-1995-3954

Reference yield:

Cyanothioacetamide (7357-70-2) + 3-dimethylaminomethylenepentane-2,4-dione (18856-72-9) → 5-acetyl-6-methyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (165283-95-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 80 ℃; for 6h;

DOI:10.1055/s-0031-1289633

upstream raw materials:

Cyanothioacetamide

N,N-dimethyl-formamide dimethyl acetal

acetylacetone

ethoxylideneacetylacetone

Downstream raw materials:

5-Acetyl-6-methyl-2-methylsulfanyl-nicotinonitrile

5-acetyl-2-benzylsulfanyl-6-methyl-nicotinonitrile

ethyl 3-amino-5-acetyl-6-methylthieno[2,3-b]pyridine-2-carboxylate

Refernces

New method of synthesis of 5-acetyl-3-cyano-6-methylpyridine-2(1H)-thione and its properties

10.1023/A:1011656605605

The research aimed to resolve inconsistencies in the literature regarding the synthesis of 5-acetyl-3-cyano-6-methylpyridine-2(1H)-thione and to explore new biologically active compounds. The study successfully developed a new method for synthesizing the target compound through the reaction of ethoxymethyleneacetylacetone with cyanothioacetamide in the presence of N-methylmorpholine. The researchers further investigated the alkylation and bromination properties of the synthesized compound and its derivatives. The study concluded that the synthesized compounds and their properties were consistent with physicochemical data and literature values, contributing to the understanding of the chemistry of heterocyclic compounds with potential biological activity.

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