1-Oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-diamine

Base Information

• Chemical Name: 1-Oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-diamine
• CAS No.: 16206-19-2
• Molecular Formula: C₄H₄N₆O₂
• Molecular Weight: 168.115
• NSC Number: 107676
• DSSTox Substance ID: DTXSID40296102
• Nikkaji Number: J1.037.121J
• Wikidata: Q82036460
• ChEMBL ID: CHEMBL26029
• Mol file: 16206-19-2.mol

Synonyms:CHEMBL26029;16206-19-2;NSC107676;1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-diamine;DTXSID40296102;BDBM50089701;NSC-107676;5,7-Diamino-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ol;[1,2,5]Oxadiazolo[3,4-d]pyrimidine, 5,7-diamino-, 1-oxide

Chemical Property of 1-Oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-diamine

Chemical Property:

• Vapor Pressure: 2.36E-13mmHg at 25°C
• Boiling Point: 577.9°Cat760mmHg
• Flash Point: 303.3°C
• Density: 2.7g/cm³
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 168.03957339
• Heavy Atom Count: 12
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C12=[N+](ON=C1N=C(N=C2N)N)[O-]

Technology Process of 1-Oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-diamine

There total 2 articles about 1-Oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-diamine 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: 57.0%

5-nitropyrimidine-2,4,6-triamine (24867-36-5) → [1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-diamine 1-oxide (16206-19-2)

Guidance literature:

With [bis(acetoxy)iodo]benzene; lithium hydride; In N,N-dimethyl-formamide; at 20 - 50 ℃;

DOI:10.1021/jo980732y

Reference yield:

5,7-Diamino-8-nitro-tetrazolo<1.5-c>pyrimidin (16206-20-5) → [1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-diamine 1-oxide (16206-19-2)

Guidance literature:

With phosphorus pentoxide; at 110 ℃; for 18h;

DOI:10.1021/jo01269a082

upstream raw materials:

5,7-Diamino-8-nitro-tetrazolo<1.5-c>pyrimidin

5-nitropyrimidine-2,4,6-triamine

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