4-Chloro-5-methoxy-2-(methylsulfanyl)pyrimidine

Base Information

• Chemical Name: 4-Chloro-5-methoxy-2-(methylsulfanyl)pyrimidine
• CAS No.: 87026-45-7
• Molecular Formula: C6H7ClN2OS
• Molecular Weight: 190.653
• Hs Code.: 29335990
• NSC Number: 53416
• DSSTox Substance ID: DTXSID50287920
• Wikidata: Q82024126
• Mol file: 87026-45-7.mol

Synonyms:87026-45-7;4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine;4-chloro-5-methoxy-2-(methylthio)pyrimidine;pyrimidine, 4-chloro-5-methoxy-2-(methylthio)-;4-chloro-5-methoxy-2-methylsulfanylpyrimidine;4-chloro-5-methoxy-2-methylsulfanyl-pyrimidine;NSC53416;SCHEMBL167812;DTXSID50287920;SWERHXRSRVRUFG-UHFFFAOYSA-N;MFCD00223689;NSC-53416;AKOS005070420;4J-396S;SB57817;5-methoxy-4-chloro-2-methylthio-pyrimidine;CS-0045718;FT-0680364;C76843;2-methylsulphenyl-4-chloro-5-methoxy-pyrimidine;A853922;J-515058;InChI=1/C6H7ClN2OS/c1-10-4-3-8-6(11-2)9-5(4)7/h3H,1-2H

Chemical Property of 4-Chloro-5-methoxy-2-(methylsulfanyl)pyrimidine

Chemical Property:

• Vapor Pressure: 0.0048mmHg at 25°C
• Melting Point: 73-77°C
• Refractive Index: 1.575
• Boiling Point: 285.5 °C at 760 mmHg
• PKA: -0.39±0.29(Predicted)
• Flash Point: 126.5 °C
• PSA: 60.31000
• Density: 1.36g/cm³
• LogP: 1.86050
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.9967617
• Heavy Atom Count: 11
• Complexity: 127

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

4-CHLORO-5-METHOXY-2-METHYLSULFANYL-PYRIMIDINE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CN=C(N=C1Cl)SC

Technology Process of 4-Chloro-5-methoxy-2-(methylsulfanyl)pyrimidine

There total 3 articles about 4-Chloro-5-methoxy-2-(methylsulfanyl)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: 95.2%

5-Methoxy-2-methylthiopyrimidin-4(3H)-one (1671-08-5) → 4-Chloro-5-methoxy-2-methylthiopyrimidine (87026-45-7)

Guidance literature:

With trichlorophosphate; at 80 ℃; for 1h;

DOI:10.2174/1570180812666151003002644

Reference yield: 87.0%

5-Methoxy-2-methylthiopyrimidin-4(3H)-one (1671-08-5) → 4-Chloro-5-methoxy-2-methylthiopyrimidine (87026-45-7)

Guidance literature:

With N,N-dimethyl-aniline; trichlorophosphate; for 2h; Heating;

DOI:10.1039/a905519c

Reference yield:

→ 4-Chloro-5-methoxy-2-methylthiopyrimidine (87026-45-7)

Guidance literature:

4-Hydroxy-5-methoxy-2-methylmercaptopyrimidin, SOCl2;

upstream raw materials:

5-Methoxy-2-methylthiopyrimidin-4(3H)-one

5-Methoxy-2-methylthiopyrimidin-4(3H)-one

Refernces

• 1、 -. "Novel Pyrimidine- And Triazine-Hepcidine Antagonists". . . Retrieved 2015/09/30.
• 2、 -. "PYRIMIDINE-SULFAMIDES AND THEIR USE AS ENDOTHELIAN RECEPTOR ANTAGONIST". Page 22. . Retrieved 2008/06/13.