5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione

Base Information

• Chemical Name: 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione
• CAS No.: 91114-97-5
• Molecular Formula: C6H5NO4S
• Molecular Weight: 187.176
• European Community (EC) Number: 833-788-7
• DSSTox Substance ID: DTXSID001187243
• Nikkaji Number: J1.917.554E
• Mol file: 91114-97-5.mol

Synonyms:5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione

Chemical Property of 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione

Chemical Property:

• Melting Point: 184 °C
• PKA: 4.50±1.00(Predicted)
• PSA: 115.47000
• Density: 1.664g/cm3
• LogP: -0.29520
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 186.99392881
• Heavy Atom Count: 12
• Complexity: 307

Purity/Quality:

NLT 98% ^*data from raw suppliers

5-ACETYL-4-HYDROXY-2H-1,3-THIAZINE-2,6(3H)-DIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C1=C(SC(=O)NC1=O)O

Technology Process of 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione

There total 5 articles about 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione 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: 69.0%

malonic acid (141-82-2) + potassium thioacyanate (333-20-0) + acetic anhydride (108-24-7) → 5-acetyl-4-hydroxy-3,6-dihydro-2H-1,3-thiazine-2,6-dione (91114-97-5)

Guidance literature:

With acetic acid; at 20 ℃;

DOI:10.1134/S1070363207120134

Reference yield: 46.0%

potassium thiocyanate + malonic acid (141-82-2) + acetic anhydride (108-24-7) → 5-acetyl-4-hydroxy-3,6-dihydro-2H-1,3-thiazine-2,6-dione (91114-97-5)

Guidance literature:

With acetic acid; at 20 ℃; for 24h;

Reference yield: 22.0%

2H-1,3-thiazine-2,4,6(3H,5H)-trione + acetic anhydride (108-24-7) → 5-acetyl-4-hydroxy-3,6-dihydro-2H-1,3-thiazine-2,6-dione (91114-97-5)

Guidance literature:

at 90 - 95 ℃;

DOI:10.1023/B:RUGC.0000025527.63179.ae

upstream raw materials:

O-ethyl thiocarbamate

malonic acid

potassium thioacyanate

acetic anhydride

Downstream raw materials:

1-(2-hydroxyethyl)-6-methyluracil

6-methyl-1-phenylpyrimidine-2,4(1H,3H)-dione