2-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid

Base Information

Chemical Name:2-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid
CAS No.:91511-34-1
Molecular Formula:C10H7N3O3S
Molecular Weight:249.25
Hs Code.:
DSSTox Substance ID:DTXSID20407916
Wikidata:Q82213259

Synonyms:91511-34-1;2-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid;ST50978645;DTXSID20407916;AKOS024352962

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 2-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid

Chemical Property:

XLogP3:0.9
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:249.02081227
Heavy Atom Count:17
Complexity:408

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C(C(=C1)C2=NNC(=S)NC2=O)C(=O)O

Technology Process of 2-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid

There total 4 articles about 2-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic 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: 100.0%

: 2-(3-thioxo-5-oxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzhydrazide

: 91511-34-1
2-(3-thioxo-5-oxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid

Guidance literature:: With hydrogenchloride; water; for 3h; Heating;
DOI:10.1135/cccc19920123

Reference yield:

: 62642-26-6
C₁₀H₉N₃O₄S

: 91511-34-1
2-(3-thioxo-5-oxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid

Guidance literature:: With aqueous alkali;

Reference yield:

: 91-20-3,71998-51-1,72931-45-4
naphthalene

: 79-19-6
thiosemicarbazide

: 91511-34-1
2-(3-thioxo-5-oxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzoic acid

Guidance literature:: With sodium hydroxide; potassium permanganate; Yield given. Multistep reaction; 1.) water, reflux, 30 min, 2.) water, RT, 50 h;
DOI:10.1135/cccc19920123