5-Mercapto-1H-tetrazole-1-acetic acid

Base Information

• Chemical Name: 5-Mercapto-1H-tetrazole-1-acetic acid
• CAS No.: 57658-36-3
• Molecular Formula: C3H4N4O2 S
• Molecular Weight: 160.156
• Hs Code.: 2942000000
• European Community (EC) Number: 260-884-0
• DSSTox Substance ID: DTXSID90206357
• Nikkaji Number: J33.289E
• ChEMBL ID: CHEMBL1205209
• Mol file: 57658-36-3.mol

Synonyms:57658-36-3;5-Mercapto-1H-tetrazole-1-acetic acid;5-Mercaptotetrazole-1-acetic acid;2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid;1H-Tetrazole-1-acetic acid, 2,5-dihydro-5-thioxo-;2,5-Dihydro-5-thioxo-1H-tetrazol-1-acetic acid;(5-thioxo-4,5-dihydro-tetrazol-1-yl)-acetic acid;EINECS 260-884-0;2-(5-sulfanylidene-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid;C3H4N4O2S;(5-mercapto-tetrazol-1-yl)-acetic acid;SCHEMBL829258;SCHEMBL9514881;CHEMBL1205209;1-Carboxymethyltetrazole-5-thiol;DTXSID90206357;1-carboxymethyl-tetrazole-5-thiol;UOTQEHLQKASWQO-UHFFFAOYSA-N;C3-H4-N4-O2-S;1-carboxymethyl-5-mercaptotetrazole;BCP05847;1-carboxymethyl-1H-tetrazole-5-thiol;AKOS006228168;AKOS028108739;AC-7604;BS-32582;FT-0640472;2-(5-mercapto-1H-tetrazol-1-yl)acetic acid;MTAA:5- Mercapto-1H- Tetrazole C1-Acetic Acid;2-(5-sulfanylidene-2,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid

Chemical Property of 5-Mercapto-1H-tetrazole-1-acetic acid

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 0.000761mmHg at 25°C
• Melting Point: 164 - 168oC
• Refractive Index: 1.852
• Boiling Point: 284.7 °C at 760 mmHg
• PKA: 3.31±0.10(Predicted)
• Flash Point: 126 °C
• PSA: 119.70000
• Density: 1.99 g/cm³
• LogP: -0.95360
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 160.00549656
• Heavy Atom Count: 10
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

5-Mercapto-1-tetrazolylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-63
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)O)N1C(=S)N=NN1
• Uses: 5-Mercapto-1-tetrazolylacetic Acid is a novel capping ligand for the stabilization of metal nanoparticles in water. 5-Mercapto-1-tetrazolylacetic Acid is an intermediate in the synthesis of Ceforanide (C242930), a cephalosporin based antibiotic used in the sterilization in various medical procedures.

Technology Process of 5-Mercapto-1H-tetrazole-1-acetic acid

There total 4 articles about 5-Mercapto-1H-tetrazole-1-acetic acid 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:

N,N-dimethyl-2-(5-thioxo-4,5-dihydro-tetrazol-1-yl)-acetamide (61197-32-8) → (5-thioxo-4,5-dihydro-tetrazol-1-yl)-acetic acid (57658-36-3)

Guidance literature:

With sodium hydroxide;

Reference yield:

→ (5-thioxo-4,5-dihydro-tetrazol-1-yl)-acetic acid (57658-36-3)

Guidance literature:

5-SH-1H-Tetrazol-1-ylessigsaeureaethylester,KOH;

Reference yield:

glycine (56-40-6,18875-39-3,25718-94-9) + methyl iodide (74-88-4) → (5-thioxo-4,5-dihydro-tetrazol-1-yl)-acetic acid (57658-36-3)

Guidance literature:

With carbon disulfide; potassium hydroxide; sodium hydroxide; In ethanol; water;

upstream raw materials:

N,N-dimethyl-2-(5-thioxo-4,5-dihydro-tetrazol-1-yl)-acetamide

glycine

methyl iodide

Refernces

• 1、 Gottstein,Kaplan,Cooper,Silver,Nachfolger,Granatek. "7 (2 Aminomethylphenylacetamido) 3 (1 carboxymethyltetrazol 5 ylthiomethyl)3 cephem 4 carboxylic acid". . p. 1226 - 1229. Retrieved 1976.
• 2、 -. "7-[2-(2-Imino-4-thiazolin-4-yl)-2-(syn)-hydroxy-iminoacetamido]-cephalosporins". . . Retrieved 2008/06/13.