Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate

Base Information

• Chemical Name: Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate
• CAS No.: 2223-96-3
• Molecular Formula: C9H11 Cl N2 O2 S
• Molecular Weight: 246.718
• Hs Code.: 2933599090
• NSC Number: 122025
• DSSTox Substance ID: DTXSID20944876
• Wikidata: Q82922104
• Mol file: 2223-96-3.mol

Synonyms:2223-96-3;Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate;ethyl 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylate;AI3-50448;5-Carbethoxy-2-ethylmercapto-4-chloropyrimidine;Methyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate;5-Pyrimidinecarboxylic acid, 4-chloro-2-(ethylthio)-, ethyl ester;NSC122025;SCHEMBL7017546;DTXSID20944876;C9-H11-Cl-N2-O2-S;AKOS022178112;NSC 122025;NSC-122025;SB58136;CS-0005856;A18471;Ethyl4-chloro-2-(ethylthio)pyrimidine-5-carboxylate;ethyl 4-chloro-2-(ethylsulfanyl)pyrimidine-5-carboxylate;ETHYL 4-CHLORO-2-(ETHYLTHIO)-5-PYRIMIDINECARBOXYLATE

Chemical Property of Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate

Chemical Property:

• Vapor Pressure: 5.41E-05mmHg at 25°C
• Boiling Point: 347.4°C at 760 mmHg
• Flash Point: 163.9°C
• PSA: 77.38000
• Density: 1.32g/cm³
• LogP: 2.41870
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 246.0229765
• Heavy Atom Count: 15
• Complexity: 218

Purity/Quality:

98%min ^*data from raw suppliers

ETHYL 4-CHLORO-2-(ETHYLTHIO)-5-PYRIMIDINECARBOXYLATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN=C(N=C1Cl)SCC

Technology Process of Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate

There total 2 articles about Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate 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:

2-(Ethylthio)-4-hydroxy-5-(ethyloxycarbonyl)pyrimidine → 4-chloro-2-ethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (2223-96-3)

Guidance literature:

Reference yield:

→ 4-chloro-2-ethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (2223-96-3)

Guidance literature:

With trichlorophosphate;

Reference yield:

4-chloro-2-ethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (2223-96-3) → 2-amino-pyrimidine-5-carboxylic acid (3167-50-8)

Guidance literature:

Multi-step reaction with 4 steps

1: aqueous ethanol; zinc-powder

2: H₂O; chlorine

3: NH₃

With ethanol; ammonia; water; chlorine; zinc;

DOI:10.1021/ja01256a016

Downstream raw materials:

2-ethylmercapto-4-thiocyanato-pyrimidine-5-carboxylic acid ethyl ester

2-amino-pyrimidine-5-carboxylic acid

2-aminopyrimidine-5-carboxylic acid ethyl ester

ethyl 2-chloropyrimidine-5-carboxylate

Refernces