1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
• CAS No.: 217661-99-9
• Molecular Formula: C13H11FN2OS
• Molecular Weight: 262.308
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID30471820
• Nikkaji Number: J1.526.370I
• Wikidata: Q82300484
• Mol file: 217661-99-9.mol

Synonyms:217661-99-9;1-(4-fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one;1-(4-fluorophenyl)-2-(2-(methylthio)pyrimidin-4-yl)ethanone;1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone;C13H11FN2OS;SCHEMBL1554048;DTXSID30471820;TQR1186;PQFVLCBGDSDMHY-UHFFFAOYSA-N;1-(4-fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethanone;MFCD18157689;AKOS015853458;SB59448;SS-3077;FT-0682727;E88007;J-503304;1-(4-fluoro)phenyl-2-[2-(methylthio)pyrimidin-4-yl]ethanone;1-(4-Fluoro-phenyl)-2-(2-methylsulfanyl-pyrimidin-4-yl)-ethanone;1-(4-fluoro-phenyl)-2-[2-(methylsulphanyl)pyrimidin-4-yl]ethanone;1-(4-fluorophenyl)-2-[2-(methylsulphanyl)pyrimidin-4-yl]ethanone

Chemical Property of 1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

Chemical Property:

• Melting Point: 88-90 °C
• Boiling Point: 427.8±25.0 °C(Predicted)
• PKA: 0.62±0.20(Predicted)
• PSA: 68.15000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 2.76300
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 262.05761231
• Heavy Atom Count: 18
• Complexity: 282

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC=CC(=N1)CC(=O)C2=CC=C(C=C2)F

Technology Process of 1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

There total 6 articles about 1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one 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%

2-methylthio-4-methylpyrimidine (14001-63-9) + 4-fluorobenzoic acid ethyl ester (451-46-7) → 1-(4-fluorophenyl)-2-(2-methylsulphanylpyrimidin-4-yl)-1-ethanone (217661-99-9)

Guidance literature:

With sodium hexamethyldisilazane; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/S0960-894X(01)00034-8

Reference yield: 99.0%

2-methylthio-4-methylpyrimidine (14001-63-9) + methyl 4-flurobenzoate (403-33-8) → 1-(4-fluorophenyl)-2-(2-methylsulphanylpyrimidin-4-yl)-1-ethanone (217661-99-9)

Guidance literature:

2-methylthio-4-methylpyrimidine; With sodium hexamethyldisilazane; In tetrahydrofuran; at 0 ℃; for 0.5h;

methyl 4-flurobenzoate; In tetrahydrofuran; at 20 ℃; for 3h; Further stages.;

DOI:10.1021/jm011132l

Reference yield:

2-methylthio-4-methylpyrimidine (14001-63-9) + 4-fluoro-N-methoxy-N-methylbenzamide (116332-54-8) → 1-(4-fluorophenyl)-2-(2-methylsulphanylpyrimidin-4-yl)-1-ethanone (217661-99-9)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -78 - 20 ℃;

upstream raw materials:

2-methylthio-4-methylpyrimidine

4-fluorobenzoic acid ethyl ester

methyl 4-flurobenzoate

2-mercapto-6-methylpyrimidine

Downstream raw materials:

2-thiomethylpyrimidin-4-yl-4-fluorophenylbenzil

2-bromo-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol

[2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]methanol