Oxonic Acid

Base Information

• Chemical Name: Oxonic Acid
• CAS No.: 937-13-3
• Molecular Formula: C4H3N3O4
• Molecular Weight: 157.086
• Hs Code.: 2933699090
• UNII: 5VT6420TIG
• DSSTox Substance ID: DTXSID9048358
• Nikkaji Number: J12.295E
• Wikidata: Q22075725
• NCI Thesaurus Code: C76917
• Pharos Ligand ID: 1SK326X42UYL
• Metabolomics Workbench ID: 54271
• ChEMBL ID: CHEMBL181932
• Mol file: 937-13-3.mol

Synonyms:Oteracil;Oxonic Acid

Chemical Property of Oxonic Acid

Chemical Property:

• Melting Point: 261-261 °C
• Boiling Point: 771.4 °C at 760 mmHg
• PKA: -3.14±0.20(Predicted)
• Flash Point: 420.4 °C
• PSA: 116.17000
• Density: 2.19 g/cm³
• LogP: -1.43130
• XLogP3: -1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 157.01235559
• Heavy Atom Count: 11
• Complexity: 269

Purity/Quality:

98%Min ^*data from raw suppliers

4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=NC(=O)NC(=O)N1)C(=O)O
• Recent NIPH Clinical Trials: Phase IIb study of Pembrolizumab in combination with TS-1+Cisplatin or TS-1+Oxaliplatin in GC

Technology Process of Oxonic Acid

There total 2 articles about Oxonic 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:

allantoic acid (99-16-1) → 4,6-dioxo-1,4,5,6-tetrahydro-[1,3,5]triazine-2-carboxylic acid (937-13-3)

Guidance literature:

With potassium hydroxide; potassium permanganate; In water; at 0 - 2 ℃; for 2h; Yield given;

DOI:10.1016/S0040-4020(01)90112-7

Reference yield:

→ 4,6-dioxo-1,4,5,6-tetrahydro-[1,3,5]triazine-2-carboxylic acid (937-13-3)

Guidance literature:

K-Salz: Biuret + Oxalsaeure-monoethylester-K-Salz + KOC2H5/A. (Erhitzen);

Reference yield:

4,6-dioxo-1,4,5,6-tetrahydro-[1,3,5]triazine-2-carboxylic acid (937-13-3) → cyanuric acid (108-80-5,27026-93-3,27941-25-9)

Guidance literature:

With potassium hydroxide; potassium permanganate; In water; at 15 ℃; 12percent methanolic ethanolamine trap for CO₂;

DOI:10.1016/S0040-4020(01)90112-7

upstream raw materials:

allantoic acid

Downstream raw materials:

cyanuric acid