2-(Methylthio)-5-nitropyrimidine-4,6-diol

Base Information

• Chemical Name: 2-(Methylthio)-5-nitropyrimidine-4,6-diol
• CAS No.: 1979-97-1
• Molecular Formula: C₅H₅N₃O₄S
• Molecular Weight: 203.178
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID80565046
• Wikidata: Q82449970
• Mol file: 1979-97-1.mol

Synonyms:2-(Methylthio)-5-nitropyrimidine-4,6-diol;1979-97-1;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;2-METHYLSULFANYL-5-NITRO-PYRIMIDINE-4,6-DIOL;6-Hydroxy-2-(methylthio)-5-nitropyrimidin-4(3H)-one;SCHEMBL1760914;DTXSID80565046;LMCNSMCHUYZUFF-UHFFFAOYSA-N;MFCD02323207;AKOS016010856;SB60515;CS-0150102;4,6-Dihydroxy-2-methylthio-5-nitropyrimidine;2-(methylsulfanyl)-5-nitropyrimidine-4,6-diol;4,6-dihydroxy-2-methylthio-5-nitro-pyrimidine;H10101;A919542;6-Hydroxy-2-(methylsulfanyl)-5-nitropyrimidin-4(3H)-one

Chemical Property of 2-(Methylthio)-5-nitropyrimidine-4,6-diol

Chemical Property:

• Melting Point: 223-224 °C
• PKA: -0.69±0.10(Predicted)
• PSA: 137.36000
• Density: 1.88±0.1 g/cm3(Predicted)
• LogP: 1.04110
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 203.00007682
• Heavy Atom Count: 13
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

2-(Methylthio)-5-nitropyrimidine-4,6-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O

Technology Process of 2-(Methylthio)-5-nitropyrimidine-4,6-diol

There total 4 articles about 2-(Methylthio)-5-nitropyrimidine-4,6-diol 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: 88.75%

4,6-dihydroxy-2-methylmercaptopyrimidine (1979-98-2) → 2-(methylthio)-5-nitropyrimidine-4,6-diol (1979-97-1)

Guidance literature:

With nitric acid; at 20 - 50 ℃; for 5h;

Reference yield: 56.5%

→ 2-(methylthio)-5-nitropyrimidine-4,6-diol (1979-97-1)

Guidance literature:

Reference yield:

4,6-dihydroxy-5-nitro-2-mercaptopyrimidine + methyl iodide (74-88-4) → 2-(methylthio)-5-nitropyrimidine-4,6-diol (1979-97-1)

Guidance literature:

With sodium hydroxide; Yield given. Multistep reaction; 2.) RT, 1 h;

upstream raw materials:

methyl iodide

4,6-dihydroxy-2-methylmercaptopyrimidine

diethyl nitromalonate

2-methylisothiourea sulphate

Downstream raw materials:

4,6-dichloro-2-(methylthio)-5-nitropyrimidine

4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-amine

C₁₈H₂₁N₅O₄S

C₁₈H₁₉ClN₄O₄S