4-Iodo-2-(methylthio)pyrimidine

Base Information

• Chemical Name: 4-Iodo-2-(methylthio)pyrimidine
• CAS No.: 1122-74-3
• Molecular Formula: C5H5IN2S
• Molecular Weight: 252.079
• Hs Code.: 2933599090
• European Community (EC) Number: 689-840-2
• DSSTox Substance ID: DTXSID50397457
• Nikkaji Number: J980.772A
• Wikidata: Q82198811
• Mol file: 1122-74-3.mol

Synonyms:4-Iodo-2-(methylthio)pyrimidine;1122-74-3;4-iodo-2-methylsulfanylpyrimidine;4-iodo-2-(methylsulfanyl)pyrimidine;4-lodo-2-(methylthio)pyrimidine;4-iodo-2-methylsulfanyl-pyrimidine;4-Iodo-2-methylthiopyrimidine;MFCD01319020;Pyrimidine, 4-iodo-2-(methylthio)-;4-IODO-2-(METHYLTHIO)-PYRIMIDINE;Pyrimidine,4-iodo-2-(methylthio)-;4-Iodo-2-(methylsulphanyl)pyrimidine;2-methylthio4-iodopyrimidine;2-methylthio-4-iodopyrimidine;SCHEMBL164463;2-(Methylthio)-4-iodopyrimidine;DTXSID50397457;SECBGKYJKCNDID-UHFFFAOYSA-N;ethyl3-oxocyclopentane-1-carboxylate;4-iodanyl-2-methylsulfanyl-pyrimidine;AKOS015852584;AB08843;PS-3828;AC-26604;AM802938;SY060380;CS-0007657;FT-0649173;EN300-194529;A802534

Chemical Property of 4-Iodo-2-(methylthio)pyrimidine

Chemical Property:

• Appearance/Colour: Yellow power
• Vapor Pressure: 0.00135mmHg at 25°C
• Melting Point: 45-47 °C
• Refractive Index: 1.687
• Boiling Point: 307 °C at 760 mmHg
• PKA: -0.59±0.20(Predicted)
• Flash Point: 139.4 °C
• PSA: 51.08000
• Density: 2 g/cm³
• LogP: 1.80310
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.92182
• Heavy Atom Count: 9
• Complexity: 91

Purity/Quality:

97% ^*data from raw suppliers

4-Iodo-2-(methylthio)pyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC=CC(=N1)I
• Uses: 4-iodo-2-(methylthio)pyrimidine is a useful research chemical.

Technology Process of 4-Iodo-2-(methylthio)pyrimidine

There total 3 articles about 4-Iodo-2-(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: 99.0%

4-Chloro-2-methylthiopyrimidine (49844-90-8) → 4-iodo-2-(methylthio)pyrimidine (1122-74-3)

Guidance literature:

With hydrogen iodide; In water; at 20 ℃; for 8h;

DOI:10.1016/j.bmc.2005.01.044

Reference yield: 77.0%

2-(methylsulfanyl)pyrimidine (823-09-6) → 4-iodo-2-(methylthio)pyrimidine (1122-74-3)

Guidance literature:

2-(methylsulfanyl)pyrimidine; With N,N,N,N,-tetramethylethylenediamine; zinc(II) chloride; In tetrahydrofuran; at 0 ℃; for 2h; Inert atmosphere;

With iodine; In tetrahydrofuran; Inert atmosphere;

DOI:10.1055/s-0035-1560496

Reference yield:

→ 4-iodo-2-(methylthio)pyrimidine (1122-74-3)

Guidance literature:

upstream raw materials:

4-Chloro-2-methylthiopyrimidine

2-(methylsulfanyl)pyrimidine

Downstream raw materials:

2-(methylsulfanyl)pyrimidine

2-(methylthio)-4-(tributylstannyl)pyrimidine

2-(methylthio)-4-(trifluoromethyl)pyrimidine

4-iodo-6-methyl-2-methylsulfanyl-pyrimidine