5-Methoxy-2-sulfanyl-4-pyrimidinol

Base Information

• Chemical Name: 5-Methoxy-2-sulfanyl-4-pyrimidinol
• CAS No.: 6939-11-3
• Molecular Formula: C5H6N2O2S
• Molecular Weight: 158.181
• Hs Code.: 29335990
• European Community (EC) Number: 661-741-9
• NSC Number: 56778
• DSSTox Substance ID: DTXSID70377135
• Mol file: 6939-11-3.mol

Synonyms:5-methoxy-2-sulfanyl-4-pyrimidinol;6939-11-3;5-Methoxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one;5-methoxy-2-thiouracil;5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one;2-Mercapto-5-methoxypyrimidin-4-ol;5-methoxy-2-sulfanylpyrimidin-4-ol;4(1H)-Pyrimidinone, 2,3-dihydro-5-methoxy-2-thioxo-;NSC56778;SCHEMBL1203808;DTXSID70377135;CDFYFTSELDPCJA-UHFFFAOYSA-N;MFCD00094470;NSC-56778;TD8037;AKOS005070237;AKOS024462689;3J-355S;CS-W017959;SB57259;4-Hydroxy-2-Mercapto-5-Methoxypyrimidine;2-mercapto-5-methoxy-3H-pyrimidin-4-one;FT-0636298;EN300-85914;5-methoxy-2-sulfanyl-3,4-dihydropyrimidin-4-one;A900740;AC-907/30003043;J-509773;5-(methoxy)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone;Z1201619066;5-methoxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one;2-Mercapto-4-hydroxy-5-methoxypyrimidine;5-Methoxy-2-sulfanyl-4-pyrimidinol;5-Methoxy-2-thiouracil

Chemical Property of 5-Methoxy-2-sulfanyl-4-pyrimidinol

Chemical Property:

• Vapor Pressure: 2.5E-05mmHg at 25°C
• Melting Point: 255-266 °C
• Refractive Index: 1.626
• Boiling Point: 348.4 °C at 760 mmHg
• PKA: 7.14±0.25(Predicted)
• Flash Point: 164.5 °C
• PSA: 94.04000
• Density: 1.43 g/cm³
• LogP: 0.47950
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 158.01499861
• Heavy Atom Count: 10
• Complexity: 212

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Methoxy-2-sulfanyl-4-pyrimidinol >95% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CNC(=S)NC1=O

Technology Process of 5-Methoxy-2-sulfanyl-4-pyrimidinol

There total 5 articles about 5-Methoxy-2-sulfanyl-4-pyrimidinol 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: 56.0%

methyl methoxyacetate (6290-49-9) + thiourea (17356-08-0) + formic acid ethyl ester (109-94-4) → 5-methoxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone (6939-11-3)

Guidance literature:

methyl methoxyacetate; formic acid ethyl ester; With sodium; In toluene; at 20 - 30 ℃; for 16h;

thiourea; In ethanol; at 20 ℃; for 4h; Heating / reflux;

With hydrogenchloride; water; pH=4 - 5;

Reference yield:

3-hydroxy-2-methoxyacrylic acid methyl ester sodium salt (104151-54-4) + thiourea (17356-08-0) → 5-methoxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone (6939-11-3)

Guidance literature:

In ethanol; at 20 ℃; for 6h; Heating / reflux;

Reference yield:

ethyl 2-methoxyacetate (3938-96-3) + thiourea (17356-08-0) → 5-methoxy-2-thiouracil (6939-11-3)

Guidance literature:

With sodium; formic acid ethyl ester;

upstream raw materials:

ethyl 2-methoxyacetate

thiourea

3-hydroxy-2-methoxyacrylic acid methyl ester sodium salt

methyl methoxyacetate

Downstream raw materials:

5-methoxyuracil

5-methoxypyrimidine

5-methoxy-3H-pyrimidine-4-thione

5-methoxy-2-thio-2',3',5'-tri-O-benzoyluridine

Refernces

• 1、 -. "ARYL-ALKYNE COMPOUNDS AS HERBICIDES". Page/Page column 36. . Retrieved 2010/02/07.