Ethyl 5-Chloro-3-(Methylthio)-1,2,4-Triazine-6-Carboxylate

Base Information

• Chemical Name: Ethyl 5-Chloro-3-(Methylthio)-1,2,4-Triazine-6-Carboxylate
• CAS No.: 75824-03-2
• Molecular Formula: C7H8ClN3O2S
• Molecular Weight: 233.678
• Hs Code.: 2933699090
• European Community (EC) Number: 846-829-9
• DSSTox Substance ID: DTXSID50468550
• Wikidata: Q82295798
• Mol file: 75824-03-2.mol

Synonyms:75824-03-2;Ethyl 5-Chloro-3-(Methylthio)-1,2,4-Triazine-6-Carboxylate;ETHYL 5-CHLORO-3-(METHYLSULFANYL)-1,2,4-TRIAZINE-6-CARBOXYLATE;Ethyl 5-chloro-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;MFCD09953614;ETHYL5-CHLORO-3-(METHYLTHIO)-1,2,4-TRIAZINE-6-CARBOXYLATE;1,2,4-Triazine-6-carboxylic acid, 5-chloro-3-(methylthio)-, ethyl ester;SCHEMBL5925649;DTXSID50468550;WXJHHRMJGBPYEG-UHFFFAOYSA-N;BCP29197;CS-B0748;AKOS016009283;AB55532;s12202;AS-71374;SY258772;FT-0714337;A902479;6-carbethoxy-5-chloro-3-methylthio-1,2,4-triazine;3-methylthio-5-chloro-6-carboethoxy-1,2,4-triazine;5-chloro-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid, ethyl ester;ETHYL 5-CHLORO-3-(METHYLTHIO)-1 pound not2 pound not4-TRIAZINE-6-CARBOXYLATE

Chemical Property of Ethyl 5-Chloro-3-(Methylthio)-1,2,4-Triazine-6-Carboxylate

Chemical Property:

• Melting Point: 65 °C
• Boiling Point: 390.4±45.0 °C(Predicted)
• PKA: -1.06±0.63(Predicted)
• PSA: 90.27000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 1.42360
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 233.0025754
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 5-chloro-3-(methylthio)-1,2,4-triazine-6-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N=C(N=N1)SC)Cl

Technology Process of Ethyl 5-Chloro-3-(Methylthio)-1,2,4-Triazine-6-Carboxylate

There total 5 articles about Ethyl 5-Chloro-3-(Methylthio)-1,2,4-Triazine-6-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: 89.0%

ethoxycarbonyl-6 hydroxy-5 methylmercapto-3 triazine-1,2,4 (31143-85-8) → 5-chloro-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid ethyl ester (75824-03-2)

Guidance literature:

With thionyl chloride; for 5h; Heating;

Reference yield:

ethyl 3-(methylthio)-5-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate (31143-85-8) → 5-chloro-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid ethyl ester (75824-03-2)

Guidance literature:

With thionyl chloride; for 4h; Reflux;

Reference yield:

5-oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carboxylic acid ethyl ester (51101-09-8) → 5-chloro-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid ethyl ester (75824-03-2)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / DMF (N,N-dimethyl-formamide) / 0 - 20 °C

2: thionyl chloride / 2 h / 75 °C

With thionyl chloride; potassium carbonate; In DMF (N,N-dimethyl-formamide);

upstream raw materials:

ethoxycarbonyl-6 hydroxy-5 methylmercapto-3 triazine-1,2,4

ethyl 3-(methylthio)-5-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate

5-oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carboxylic acid ethyl ester

Diethyl ketomalonate

Downstream raw materials:

5-[(2-Ethoxycarbonyl-ethyl)-phenyl-amino]-3-methylsulfanyl-[1,2,4]triazine-6-carboxylic acid ethyl ester

5-[Cyclohexyl-(2-ethoxycarbonyl-ethyl)-amino]-3-methylsulfanyl-[1,2,4]triazine-6-carboxylic acid ethyl ester

ethyl 5-amino-3-(methylsulfanyl)-1,2,4-triazine-6-carboxylate

5-(Methyl-phenyl-amino)-3-methylsulfanyl-[1,2,4]triazine-6-carboxylic acid ethyl ester