5-Bromo-2-chloro-4-(methylthio)pyrimidine

Base Information

• Chemical Name: 5-Bromo-2-chloro-4-(methylthio)pyrimidine
• CAS No.: 59549-51-8
• Molecular Formula: C5H4BrClN2S
• Molecular Weight: 239.523
• Hs Code.: 2933599090
• European Community (EC) Number: 805-041-5
• DSSTox Substance ID: DTXSID80483074
• Wikidata: Q72453087
• Mol file: 59549-51-8.mol

Synonyms:5-Bromo-2-chloro-4-(methylthio)pyrimidine;59549-51-8;5-bromo-2-chloro-4-(methylsulfanyl)pyrimidine;5-Bromo-2-chloro-4-(methylthio) pyrimidine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;MFCD07781218;Pyrimidine, 5-bromo-2-chloro-4-(methylthio)-;SCHEMBL1416493;DTXSID80483074;GSIMJSNRAAYBOG-UHFFFAOYSA-N;AKOS005259112;CS-W006348;PB27822;PS-4927;5-Bromo-2-chloro-4-methylthiopyrimidine;AC-25279;AM804107;SY034183;5-bromo-2-chloro-4-methylsulphanylpyrimidine;FT-0735966;5-Bromo-2-chloro-4-methylsulfanyl-pyrimidine;5-Bromo-2-chloro-4-(methylthio)-1,3-diazin;A869179;J-516889

Chemical Property of 5-Bromo-2-chloro-4-(methylthio)pyrimidine

Chemical Property:

• Vapor Pressure: 0.000118mmHg at 25°C
• Melting Point: 56-58ºC
• Refractive Index: 1.649
• Boiling Point: 346.1 °C at 760 mmHg
• PKA: -1.87±0.29(Predicted)
• Flash Point: 163.1 °C
• PSA: 51.08000
• Density: 1.83 g/cm³
• LogP: 2.61440
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 237.89671
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

97% ^*data from raw suppliers

5-Bromo-2-chloro-4-(methylthio)pyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC(=NC=C1Br)Cl

Technology Process of 5-Bromo-2-chloro-4-(methylthio)pyrimidine

There total 2 articles about 5-Bromo-2-chloro-4-(methylthio)pyrimidine 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: 82.8%

2,4-dichloro-5-bromopyrimidine (36082-50-5) + sodium thiomethoxide (5188-07-8) → 5-bromo-2-chloro-4-(methylthio)pyrimidine (59549-51-8)

Guidance literature:

In acetonitrile; at 20 ℃;

Reference yield:

→ 5-bromo-2-chloro-4-(methylthio)pyrimidine (59549-51-8)

Guidance literature:

5-Brom-2.4-dichlorpyrimidin, CH3SK;

Reference yield: 74.0%

1-aminobicyclo<1.1.1>pentane hydrochloride (22287-35-0) + 5-bromo-2-chloro-4-(methylthio)pyrimidine (59549-51-8) → N-(bicyclo[1.1.1]pentan-1-yl)-5-bromo-4-(methylthio)pyrimidin-2-amine

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 100 ℃; for 72h;

DOI:10.1021/acs.jmedchem.1c01716

upstream raw materials:

2,4-dichloro-5-bromopyrimidine

sodium thiomethoxide

Downstream raw materials:

N-(5-bromo-4-methylsulphanylpyrimidin-2-yl)-N'-pyrimidin-2-yl-benzene-1,4-diamine

(5-bromo-4-methylsulfanyl-pyrimidin-2-yl)-(3-chloro-4-fluorophenyl)-amine

5-bromo-N-(1-methylcyclopropyl)-4-(methylthio)pyrimidin-2-amine

2-methyl-4-methylsulfanyl-5-(4-trifluoromethyl-phenyl)-pyrimidine