Methyl 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)benzoate
• CAS No.: 121933-87-7
• Molecular Formula: C₉H₈N₄O₂S
• Molecular Weight: 236.254
• DSSTox Substance ID: DTXSID901236384

Synonyms:SCHEMBL6262563;DTXSID901236384;Methyl 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)benzoate;121933-87-7;methyl 4-(5-thioxo-4,5-dihydro-1h-tetrazol-1-yl)benzoate

Chemical Property of Methyl 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)benzoate

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 236.03679668
• Heavy Atom Count: 16
• Complexity: 326

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2C(=S)N=NN2

Technology Process of Methyl 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)benzoate

There total 1 articles about Methyl 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)benzoate 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: 55.0%

methanol (67-56-1) + 4-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoic acid (23249-95-8) → 4-(5-thioxo-1,4-dihydrotetrazol-1-yl)benzoic acid methyl ester (121933-87-7)

Guidance literature:

With hydrogenchloride; for 2h; Reflux;

DOI:10.1134/S1070363209100235 DOI:10.1016/j.bmc.2009.11.047

Reference yield: 25.0%

1-adamanthanol (768-95-6) + 4-(5-thioxo-1,4-dihydrotetrazol-1-yl)benzoic acid methyl ester (121933-87-7) → 4-[5-(1-adamantylsulfanyl)tetrazol-1-yl]benzoic acid methyl ester (1207759-80-5) + methyl 4-[4-(1-adamantyl)-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl]benzoate (1217900-79-2) + 3-(1-adamantyl)-1-[4-(methoxycarbonyl)phenyl]-tetrazolium-5-thiolate + 3-(1-adamantyl)-5-(1-adamantylsulfanyl)-1-[4-(methoxycarbonyl)phenyl]tetrazolium perchlorate (1217900-85-0)

Guidance literature:

1-adamanthanol; 4-(5-thioxo-1,4-dihydrotetrazol-1-yl)benzoic acid methyl ester; With sulfuric acid; at 20 ℃; for 2h;

With perchloric acid; In water; Cooling with ice;

DOI:10.1134/S1070363209100235

Reference yield:

1-adamanthanol (768-95-6) + 4-(5-thioxo-1,4-dihydrotetrazol-1-yl)benzoic acid methyl ester (121933-87-7) → 3-(1-adamantyl)-5-(1-adamantylsulfanyl)-1-[4-(methoxycarbonyl)phenyl]tetrazolium hydrosulfate (1217900-83-8)

Guidance literature:

With sulfuric acid; at 20 ℃; for 3h;

DOI:10.1134/S1070363209100235

upstream raw materials:

methanol

4-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoic acid

Downstream raw materials:

4-[5-(1-adamantylsulfanyl)tetrazol-1-yl]benzoic acid methyl ester

methyl 4-[4-(1-adamantyl)-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl]benzoate

3-(1-adamantyl)-5-(1-adamantylsulfanyl)-1-[4-(methoxycarbonyl)phenyl]tetrazolium perchlorate

3-(1-adamantyl)-5-(1-adamantylsulfanyl)-1-[4-(methoxycarbonyl)phenyl]tetrazolium hydrosulfate

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