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

Base Information

• Chemical Name: Ethyl 5-chloro-2-(methylthio)pyrimidine-4-carboxylate
• CAS No.: 74840-35-0
• Molecular Formula: C₈H₉ClN₂O₂S
• Molecular Weight: 232.691
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00503788
• Wikidata: Q82357832
• Mol file: 74840-35-0.mol

Synonyms:74840-35-0;ethyl 5-chloro-2-(methylthio)pyrimidine-4-carboxylate;ethyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate;ethyl 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate;4-PYRIMIDINECARBOXYLIC ACID, 5-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER;Ethyl 5-chloro-2-(methylthio)-pyrimidine-4-carboxylate;Ethyl5-chloro-2-(methylthio)pyrimidine-4-carboxylate;AMY4961;DTXSID00503788;CS-B1092;ZCA84035;MFCD09040442;AKOS009115834;SB58080;AS-69359;EN300-26881;A865794;Z235418328;5-Chloro-2-(methylthio)-4-pyrimidinecarboxylic acid ethyl ester

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

Chemical Property:

• PSA: 77.38000
• LogP: 2.02860
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.0073264
• Heavy Atom Count: 14
• Complexity: 206

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-chloro-2-(methylthio)pyrimidine-4-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NC(=NC=C1Cl)SC

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

There total 1 articles about Ethyl 5-chloro-2-(methylthio)pyrimidine-4-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: 68.6%

5-chloro-2-(methylthio)pyrimidine-4-carboxylic acid (61727-33-1) + ethanol (64-17-5) → ethyl 5-chloro-2-methylthio-4-pyrimidinecarboxylate (74840-35-0)

Guidance literature:

With hydrogenchloride; at 60 - 70 ℃; for 1h;

DOI:10.1135/cccc19800539

Reference yield:

ethyl 5-chloro-2-methylthio-4-pyrimidinecarboxylate (74840-35-0) → (5-chloro-2-methylthio-4-pyrimidinyl)-diphenyl-(1-imidazolyl)methane (74840-37-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) Mg / 1) diethylether; 2) diethyl ether, 30 deg C, 1.5 h

2: 51 percent / acetonitrile / 48 h

With magnesium; In acetonitrile;

DOI:10.1135/cccc19800539

Reference yield:

bromobenzene (108-86-1,52753-63-6) + ethyl 5-chloro-2-methylthio-4-pyrimidinecarboxylate (74840-35-0) → α-(5-chloro-2-methylthio-4-pyrimidinyl)benzhydrol (74840-36-1)

Guidance literature:

With magnesium; Yield given. Multistep reaction; 1) diethylether; 2) diethyl ether, 30 deg C, 1.5 h;

DOI:10.1135/cccc19800539

upstream raw materials:

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

ethanol

Downstream raw materials:

α-(5-chloro-2-methylthio-4-pyrimidinyl)benzhydrol

(5-chloro-2-methylthio-4-pyrimidinyl)-diphenyl-(1-imidazolyl)methane

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