Ethyl 2-mercapto-4-methyl-1H-imidazole-5-carboxylate

Base Information

• Chemical Name: Ethyl 2-mercapto-4-methyl-1H-imidazole-5-carboxylate
• CAS No.: 57332-78-2
• Molecular Formula: C7H10 N2 O2 S
• Molecular Weight: 186.23
• NSC Number: 30237
• DSSTox Substance ID: DTXSID10396921
• ChEMBL ID: CHEMBL1701024
• Mol file: 57332-78-2.mol

Synonyms:57332-78-2;Ethyl 2-mercapto-4-methyl-1H-imidazole-5-carboxylate;ethyl 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate;MLS002639316;ethyl 4-methyl-2-sulfanyl-1H-imidazole-5-carboxylate;NSC30237;SCHEMBL276284;CHEMBL1701024;DTXSID10396921;XOBQIIBCIWMREU-UHFFFAOYSA-N;HMS3091N21;ethyl 5-methyl-2-thioxo-2,3-dihydro-1h-imidazole-4-carboxylate;MFCD26131980;NSC-30237;AKOS025116462;LS-09707;SMR001548761;FT-0703084;EN300-96930;Z3244375027;5-methyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid ethyl ester;ethyl 5-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylate

Chemical Property of Ethyl 2-mercapto-4-methyl-1H-imidazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 0.00919mmHg at 25°C
• Melting Point: 229 °C (decomp)
• Boiling Point: 265.4°Cat760mmHg
• PKA: 9.90±0.70(Predicted)
• Flash Point: 114.3°C
• PSA: 93.78000
• Density: 1.3g/cm³
• LogP: 1.18350
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.04629874
• Heavy Atom Count: 12
• Complexity: 260

Purity/Quality:

ethyl2-mercapto-4-methyl-1H-imidazole-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NC(=S)N1)C

Technology Process of Ethyl 2-mercapto-4-methyl-1H-imidazole-5-carboxylate

There total 6 articles about Ethyl 2-mercapto-4-methyl-1H-imidazole-5-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:

potassium thioacyanate (333-20-0) + ethyl 2-amino-3-oxobutanoate hydrochloride (20207-16-3) → 5-methyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid ethyl ester (57332-78-2)

Guidance literature:

With hydrogenchloride; In ethanol; water; for 2h; Heating / reflux;

Reference yield:

sodium thiocyanide (540-72-7) + ethyl 2-amino-3-oxobutanoate hydrochloride (20207-16-3) → 5-methyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid ethyl ester (57332-78-2)

Guidance literature:

With hydrogenchloride; In ethanol; water; for 2h; Heating / reflux;

Reference yield:

ethyl 2-hydroxyimino-3-oxobutanoate (5408-04-8) → 5-methyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid ethyl ester (57332-78-2)

Guidance literature:

With hydrogenchloride; palladium on activated charcoal; Hydrogenation_.Beim Erwaermen der Reaktionsloesung mit Kalium-thiocyanat;

upstream raw materials:

2-acetamido-3-ethoxy-3-oxopropanoic acid

acetic anhydride

ethyl 2-hydroxyimino-3-oxobutanoate

potassium thioacyanate

Downstream raw materials:

ethyl 3,6-dimethylimidazo<2,1-b>thiazole-5-carboxylate

3,5-dimethyl-imidazo[2,1-b]thiazole-6-carboxylic acid ethyl ester

N'-({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}acetyl)-4-methyl-2-(methylsulfonyl)-1H-imidazole-5-carbohydrazide

3-chloro-5-{[6-chloro-2-fluoro-3-({5-[4-methyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-1,3,4-oxadiazol-2-yl}methyl)phenyl]oxy}benzonitrile