5-Chloro-2-(methylthio)pyrimidine-4-carbonyl chloride

Base Information

• Chemical Name: 5-Chloro-2-(methylthio)pyrimidine-4-carbonyl chloride
• CAS No.: 79686-02-5
• Molecular Formula: C6H4Cl2N2OS
• Molecular Weight: 223.083
• DSSTox Substance ID: DTXSID90555317
• Nikkaji Number: J2.112.006E
• Wikidata: Q82436630
• Mol file: 79686-02-5.mol

Synonyms:79686-02-5;5-chloro-2-(methylthio)pyrimidine-4-carbonyl chloride;5-Chloro-2-(methylsulfanyl)pyrimidine-4-carbonyl chloride;SCHEMBL6039621;DTXSID90555317;SMROHVPUUHJHOH-UHFFFAOYSA-N

Chemical Property of 5-Chloro-2-(methylthio)pyrimidine-4-carbonyl chloride

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.9421393
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC=C(C(=N1)C(=O)Cl)Cl

Technology Process of 5-Chloro-2-(methylthio)pyrimidine-4-carbonyl chloride

There total 1 articles about 5-Chloro-2-(methylthio)pyrimidine-4-carbonyl chloride 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:

5-chloro-2-(methylthio)pyrimidine-4-carboxylic acid (61727-33-1) → 5-chloro-2-(methylsulfanyl)pyrimidine-4-carbonyl chloride (79686-02-5)

Guidance literature:

With thionyl chloride; for 2h; Heating;

DOI:10.1002/jhet.5570400204

Reference yield: 59.0%

edaravone (89-25-8) + 5-chloro-2-(methylsulfanyl)pyrimidine-4-carbonyl chloride (79686-02-5) → [5-chloro-2-(methylthio)pyrimidin-4-yl](5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanone (1000369-59-4)

Guidance literature:

With calcium hydroxide; In 1,4-dioxane; for 3h; Heating;

DOI:10.3390/12010060

Reference yield:

5-chloro-2-(methylsulfanyl)pyrimidine-4-carbonyl chloride (79686-02-5) → 3-methyl-6-(methylthio)-1-phenylpyrazolo[4',3':5,6]pyrano[3,2-d]pyrimidin-4(1H)-one

Guidance literature:

Multi-step reaction with 2 steps

1: 59 percent / calcium hydroxide / dioxane / 3 h / Heating

2: 67 percent / NaH / dimethylformamide; various solvent(s) / Heating

With calcium hydroxide; sodium hydride; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.3390/12010060

upstream raw materials:

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

Downstream raw materials:

[5-chloro-2-(methylthio)pyrimidin-4-yl](5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanone