Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-YL)acetate

Base Information

• Chemical Name: Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-YL)acetate
• CAS No.: 61727-34-2
• Molecular Formula: C9H11 Cl N2 O2 S
• Molecular Weight: 246.7138
• Hs Code.: 2933599090
• European Community (EC) Number: 870-720-5
• NSC Number: 165400
• DSSTox Substance ID: DTXSID70304320
• Wikidata: Q82050161
• Mol file: 61727-34-2.mol

Synonyms:61727-34-2;ETHYL 2-(4-CHLORO-2-(METHYLTHIO)PYRIMIDIN-5-YL)ACETATE;ethyl 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)acetate;MFCD11977460;NSC 165400;Ethyl 2-[4-chloro-2-(methylthio)pyrimidin-5-yl]acetate;5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER;NSC165400;5-Pyrimidineaceticacid;ethyl 2-(4-chloro-2-methylsulfanyl-pyrimidin-5-yl)acetate;Ethyl 4-chloro-2-(methylthio)pyrimidine-5-acetate;Ethyl2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate;SCHEMBL16580715;DTXSID70304320;5-Pyrimidineaceticacid, 4-chloro-2-(methylthio)-, ethyl ester;BCP27259;AKOS015838728;DS-3772;NSC-165400;SB60695;AM804140;SY103396;CS-0016435;FT-0651564;A15701;EN300-268823;Ethyl 4-chloro-2-(methylthio)-5-pyrimidineacetate;Z3234804693;Ethyl [4-chloro-2-(methylsulfanyl)pyrimidin-5-yl]acetate;5-PYRIMIDINEACETIc acid,4-CHLORO-2-(METHYLTHIO)-,ETHYL ESTER;ETHYL 2-[4-CHLORO-2-(METHYLSULFANYL)PYRIMIDIN-5-YL]ACETATE

Chemical Property of Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-YL)acetate

Chemical Property:

• Vapor Pressure: 6.03E-05mmHg at 25°C
• Melting Point: 38-39 °C(Solv: ethanol (64-17-5); water (7732-18-5))
• Boiling Point: 345.8°Cat760mmHg
• PKA: -0.82±0.29(Predicted)
• Flash Point: 162.9°C
• PSA: 77.38000
• Density: 1.32g/cm³
• LogP: 1.95750
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• 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:

97% ^*data from raw suppliers

Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=CN=C(N=C1Cl)SC
• Uses: Ethyl [4-Chloro-2-(methylsulfanyl)pyrimidin-5-yl]acetate is used in preparation of the dihydropyrrolopyrimidine-selective JAK2 inhibitors.

Technology Process of Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-YL)acetate

There total 5 articles about Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-YL)acetate 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: 95.5%

ethyl 2-[4-hydroxy-2-(methylthio)pyrimidin-5-yl]acetate (29571-44-6) → ethyl [4-chloro-2-(methylsulfanyl)pyrimidin-5-yl]acetate (61727-34-2)

Guidance literature:

With trichlorophosphate; for 4h; Reflux;

Reference yield:

diethyl 2-formylbutanedioate (5472-38-8) → ethyl [4-chloro-2-(methylsulfanyl)pyrimidin-5-yl]acetate (61727-34-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium ethanolate / ethanol / 0.08 h / 0 °C / Inert atmosphere

1.2: 48 h / 0 - 20 °C / Inert atmosphere

1.3: 0.5 h / 20 °C / Inert atmosphere

2.1: trichlorophosphate / 2 h / Reflux

With sodium ethanolate; trichlorophosphate; In ethanol;

DOI:10.1007/s00706-015-1634-1

Reference yield:

succinic acid diethyl ester (123-25-1) → ethyl [4-chloro-2-(methylsulfanyl)pyrimidin-5-yl]acetate (61727-34-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / tetrahydrofuran; ethanol; mineral oil / 18 h / 10 - 20 °C

2.1: sodium hydroxide / water / 1.5 h / 100 °C

2.2: 18 h / 20 °C

3.1: trichlorophosphate / 2 h / Reflux

With sodium hydride; sodium hydroxide; trichlorophosphate; In tetrahydrofuran; ethanol; water; mineral oil;

upstream raw materials:

ethyl 2-[4-hydroxy-2-(methylthio)pyrimidin-5-yl]acetate

diethyl 2-formylbutanedioate

succinic acid diethyl ester

Hydroxymethylen-bernsteinsaeure-diethylester

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