5-Chloro-2-(methylthio)pyrimidine

Base Information

• Chemical Name: 5-Chloro-2-(methylthio)pyrimidine
• CAS No.: 38275-42-2
• Molecular Formula: C5H5 Cl N2 S
• Molecular Weight: 160.627
• Hs Code.: 2933599090
• European Community (EC) Number: 623-612-5
• DSSTox Substance ID: DTXSID70406116
• Nikkaji Number: J1.894.834F
• Mol file: 38275-42-2.mol

Synonyms:5-Chloro-2-(methylthio)pyrimidine;38275-42-2;2-METHYLSULFANYL-5-CHLOROPYRIMIDINE;5-chloro-2-(methylsulfanyl)pyrimidine;5-chloro-2-methylsulfanylpyrimidine;2-Methylthio-5-chloropyrimidine;5-chloro-2-methylthiopyrimidine;Perfluorooctanesulphonylchloride;SCHEMBL2986066;2-Methylthio-5-chlor-pyrimidin;DTXSID70406116;YYQOYLZOMFNKKG-UHFFFAOYSA-N;2-(Methylthio)-5-chloropyrimidine;MFCD00489773;AKOS000267745;AB06339;5-Chloro-2-(methylthio)pyrimidine, 97%;AS-37971;5-CHLORO-2-METHYLSULFANYL-PYRIMIDINE;CS-0045903

Chemical Property of 5-Chloro-2-(methylthio)pyrimidine

Chemical Property:

• Melting Point: 59-64°C
• Boiling Point: 257.2±13.0 °C(Predicted)
• PKA: -0.56±0.22(Predicted)
• PSA: 51.08000
• Density: 1.37±0.1 g/cm3(Predicted)
• LogP: 1.85190
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 159.9861970
• Heavy Atom Count: 9
• Complexity: 83

Purity/Quality:

98%min ^*data from raw suppliers

5-chloro-2-(methylsulfanyl)pyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=NC=C(C=N1)Cl

Technology Process of 5-Chloro-2-(methylthio)pyrimidine

There total 5 articles about 5-Chloro-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: 85.0%

5-chloro-4-(3-methyl-2-butenyloxy)-2-methylthiopyrimidine (587834-60-4) → 2-methylthio-5-chloropyrimidine (38275-42-2) + isoprene (78-79-5,9003-31-0)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In toluene; for 0.8h; Electrochemical reaction;

DOI:10.1002/jhet.5570400204

Reference yield: 74.0%

5-chloro-2-(methylthio)pyrimidine-4-carboxylic acid (61727-33-1) + benzaldehyde (100-52-7) → 2-methylthio-5-chloropyrimidine (38275-42-2) + 4-(α-hydroxybenzyl)-5-chloro-2-methylthiopyrimidine

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In methoxybenzene; for 0.333333h; microwave irradiation;

DOI:10.1002/jhet.5570400204

Reference yield: 52.0%

benzaldehyde (100-52-7) + 5-chloro-2-methylthio-4-(2-propenyloxy)pyrimidine (587834-56-8) → (E)-5-chloro-2-methylthio-4-(1-propenyl)pyrimidine (118506-82-4) + 2-methylthio-5-chloropyrimidine (38275-42-2) + 4-(α-hydroxybenzyl)-5-chloro-2-methylthiopyrimidine

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In benzonitrile; toluene; for 0.333333h;

DOI:10.1002/jhet.5570400204

upstream raw materials:

5-chloro-2-(methylthio)pyrimidine-4-carboxylic acid

benzaldehyde

benzoyl chloride

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

Downstream raw materials:

5-chloro-2-(methylsulfonyl)pyrimidine

2-(2-(4-fluorobenzyl)-5-(5-chloro-2-(methylthio)pyrimidin-4-yl)thiophen-3-yl)ethanol

2-Methylsulfinyl-5-chloropyrimidine

Refernces