1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole

Base Information

• Chemical Name: 1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole
• CAS No.: 23249-95-8
• Molecular Formula: C8H6 N4 O2 S
• Molecular Weight: 222.22
• Hs Code.: 2933990090
• European Community (EC) Number: 680-188-4
• DSSTox Substance ID: DTXSID80545863
• Nikkaji Number: J1.321.884F
• Wikidata: Q82423496
• Mol file: 23249-95-8.mol

Synonyms:23249-95-8;1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole;4-(5-Mercapto-1H-tetrazol-1-yl)benzoic Acid;4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid;Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-;1-(4-carboxyphenyl)-5-mercaptotetrazole;1-(4-Carboxyphenyl)-1H-tetrazole-5-thiol;EC 680-188-4;SCHEMBL278889;SCHEMBL12892341;DTXSID80545863;MFCD01074835;AKOS015962369;AC-16638;BS-43950;C2011;CS-0199047;NS00006872;4-(5-Mercapto-1H-tetrazol-1-yl)benzoicAcid;D89478;A816642;4-(5-thioxo-4,5-dihydro-1h-tetrazol-1-yl)benzoic acid;4-(5-Sulfanyl-1H-tetraazol-1-yl)benzoic acid, AldrichCPR;4-(5-Sulfanylidene-2,5-dihydro-1H-tetrazol-1-yl)benzoic acid

Chemical Property of 1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 1000 °C
• Refractive Index: 1.796
• Boiling Point: 466.301°C at 760 mmHg
• PKA: 4.02±0.10(Predicted)
• Flash Point: 235.811°C
• PSA: 119.70000
• Density: 1.676g/cm³
• LogP: 0.64920
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.02114662
• Heavy Atom Count: 15
• Complexity: 312

Purity/Quality:

99.9% ^*data from raw suppliers

1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole >95.0%(HPLC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)N2C(=S)N=NN2

Technology Process of 1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole

There total 2 articles about 1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole 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:

C12H14N4O2S → 4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)benzoic acid (23249-95-8)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃;

Reference yield:

C11H13NO2S → 4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)benzoic acid (23249-95-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium azide / water / Heating

2: trifluoroacetic acid / dichloromethane / 20 °C

With sodium azide; trifluoroacetic acid; In dichloromethane; water;

Reference yield: 62.0%

4-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzoic acid (23249-95-8) + methyl iodide (74-88-4) → 4-(5-(methylthio)-1H-tetrazol-1-yl)benzoic acid (634176-17-3)

Guidance literature:

With potassium hydroxide; In ethanol; for 2h; Reflux;

DOI:10.1016/j.bmc.2009.11.047

Downstream raw materials:

4-(5-thioxo-1,4-dihydrotetrazol-1-yl)benzoic acid methyl ester

4-(5-(methylthio)-1H-tetrazol-1-yl)benzoic acid

N-(2-(2-methyl-1H-indol-1-yl)ethyl)-4-(5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)benzamide

Refernces