tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate

Base Information

• Chemical Name: tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate
• CAS No.: 308276-66-6
• Molecular Formula: C₁₁H₁₅BrN₂O₃S
• Molecular Weight: 335.222
• DSSTox Substance ID: DTXSID20460687
• Nikkaji Number: J1.981.047J
• Wikidata: Q82284834
• Mol file: 308276-66-6.mol

Synonyms:308276-66-6;tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate;tert-butyl 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate;MFCD09702025;C11H15BrN2O3S;Tert-butyl 2-(5-bromo-2-(methylthio)-6-oxopyrimidin-1(6H)-yl)acetate;tert-Butyl 2-[5-Bromo-2-(methylthio)-6-oxopyrimidin-1(6H)-yl]acetate;SCHEMBL23461141;DTXSID20460687;tert-Butyl5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate;tert-Butyl (5-Bromo-2-(methylthio)-6-oxopyrimidin-1-yl)acetate;AKOS015835849;SB58388;SY318756;CS-0333180;FT-0685412;A876084;J-524732;tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate, AldrichCPR

Chemical Property of tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate

Chemical Property:

• Vapor Pressure: 3.96E-06mmHg at 25°C
• Boiling Point: 384.9±52.0 °C(Predicted)
• PKA: -3.17±0.70(Predicted)
• Density: 1.47±0.1 g/cm3(Predicted)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 333.99868
• Heavy Atom Count: 18
• Complexity: 427

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate Aldrich ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)CN1C(=O)C(=CN=C1SC)Br

Technology Process of tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate

There total 2 articles about tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate 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: 90.0%

2-methylsulfanyl-5-bromopyrimidin-4-one (81560-03-4) + bromoacetic acid tert-butyl ester (5292-43-3) → tert-butyl 2-(5-bromo-2-(methylthio)-6-oxopyrimidin-1(6H)-yl)acetate (308276-66-6) + (5-bromo-2-methylsulfanyl-pyrimidin-4-yloxy)-acetic acid tert-butyl ester

Guidance literature:

With calcium hydride; In tetrahydrofuran; for 16h; Heating;

DOI:10.1021/ol035649y

Reference yield:

2-methylsulfanyl-5-bromopyrimidin-4-one (81560-03-4) + bromoacetic acid tert-butyl ester (5292-43-3) → C11H17BrN2O3S + tert-butyl 2-(5-bromo-2-(methylthio)-6-oxopyrimidin-1(6H)-yl)acetate (308276-66-6)

Guidance literature:

With calcium hydride; In tetrahydrofuran; at 0 - 20 ℃; for 19h; Heating / reflux;

Reference yield: 82.0%

phenethylamine (64-04-0) + tert-butyl 2-(5-bromo-2-(methylthio)-6-oxopyrimidin-1(6H)-yl)acetate (308276-66-6) → tert-butyl 2-(2-(methylthio)-6-oxo-5-(phenethylamino)pyrimidin-1(6H)-yl)acetate

Guidance literature:

With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 120 ℃; for 16h; Inert atmosphere;

upstream raw materials:

2-methylsulfanyl-5-bromopyrimidin-4-one

bromoacetic acid tert-butyl ester

Downstream raw materials:

tert-butyl [5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1(6H)-yl]acetate

tert-butyl [5-(4-acetylphenyl)-2-(methylthio)-6-oxopyrimidin-1(6H)-yl]acetate

tert-butyl [5-(4-acetylphenyl)-2-(3-bromophenyl)-6-oxopyrimidin-1(6H)-yl]acetate

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