5-Amino-1,2,4-triazin-3(2H)-one

Base Information

• Chemical Name: 5-Amino-1,2,4-triazin-3(2H)-one
• CAS No.: 931-85-1
• Molecular Formula: C3H4 N4 O
• Molecular Weight: 112.091
• Hs Code.: 2933699090
• European Community (EC) Number: 213-241-3
• NSC Number: 132918
• DSSTox Substance ID: DTXSID20239274
• Nikkaji Number: J1.745K
• Wikidata: Q83121608
• Mol file: 931-85-1.mol

Synonyms:3-amino-1,2,4-triazin-5(2H)-one;6-azacytosine

Chemical Property of 5-Amino-1,2,4-triazin-3(2H)-one

Chemical Property:

• PKA: 8.56±0.40(Predicted)
• PSA: 84.66000
• Density: 1.86g/cm3
• LogP: -0.67170
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.03851076
• Heavy Atom Count: 8
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

6-Azacytosine 98%purewithdatedHPLCUVchromatogram ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=NNC(=O)N=C1N

Technology Process of 5-Amino-1,2,4-triazin-3(2H)-one

There total 2 articles about 5-Amino-1,2,4-triazin-3(2H)-one 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:

6-aza-4-thiouracil (1627-37-8) → 6-azacytosine (931-85-1)

Guidance literature:

With ethanol; ammonia;

DOI:10.1021/ja01590a047

Reference yield:

→ 6-azacytosine (931-85-1)

Guidance literature:

5-Mercapto-1,2,4-triazin-3(2H)-on, methanol. NH3, 20 h 100-120grad;

Reference yield: 73.0%

6-azacytosine (931-85-1) + (S)-tritylglycidol (129940-50-7) → 1-[(2S)-2-hydroxy-3-(triphenylmethoxy)propyl]-6-azacytosine (933460-55-0)

Guidance literature:

With sodium hydroxide; In dimethyl sulfoxide; at 120 ℃; for 3h;

DOI:10.1021/jm061281+

upstream raw materials:

6-aza-4-thiouracil

Downstream raw materials:

1-[(2S)-2-hydroxy-3-(triphenylmethoxy)propyl]-6-azacytosine