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89466-42-2

89466-42-2 Structure

89466-42-2 Structure
IdentificationBack Directory
[Name]

4-Chloro-6-methoxy-2-(methylthio)pyrimidine
[CAS]

89466-42-2
[Synonyms]

4-Chloro-6-methoxy-2-(methylthio)
6-methoxy-2-methylthio-4-chlorpyrimidine
4-CHLORO-6-METHOXY-2-(METHYLTHIO)PYRIMIDINE
Pyrimidine, 4-chloro-6-methoxy-2-(methylthio)-
4-Chloro-6-methoxy-2-(methylthio)pyrimidine ,98%
[EINECS(EC#)]

604-604-1
[Molecular Formula]

C6H7ClN2OS
[MDL Number]

MFCD10574952
[MOL File]

89466-42-2.mol
[Molecular Weight]

190.65
Chemical PropertiesBack Directory
[Melting point ]

38-39℃
[Boiling point ]

288℃
[density ]

1.36
[refractive index ]

1.
[Fp ]

128℃
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[pka]

-2.26±0.30(Predicted)
[Appearance]

white solid
[InChI]

InChI=1S/C6H7ClN2OS/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3
[InChIKey]

FNYLFWGITLMOHA-UHFFFAOYSA-N
[SMILES]

C1(SC)=NC(OC)=CC(Cl)=N1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
[Risk Statements ]

22
[Safety Statements ]

36/37
[HS Code ]

29335990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

4,6-Dichloro-2-(methylthio)pyrimidine-->Sodium Methoxide
Hazard InformationBack Directory
[Chemical Properties]

White solid
[Uses]

4-chloro-6-methoxy-2-(methylthio)pyrimidine is a versatile scaffold and can undergo Suzuki-Miyaura coupling to afford 4-aryl-6-methoxy-2-(methylthio)pyrimidines, as well as amine or alcohol displacement of the chloride, oxidation to sulfone, and condensation reactions to give polycyclic systems][1].
[Synthesis]

Methanol

67-56-1

4,6-Dichloro-2-(methylthio)pyrimidine

6299-25-8

4-Chloro-6-methoxy-2-(methylthio)pyrimidine

89466-42-2

To a reaction vial containing an ethanol solution (20 mL) of sodium (0.28 g, 12 mmol) was added 4,6-dichloro-2-(methylthio)pyrimidine (1.95 g, 10 mmol) and stirred at room temperature until the reaction was complete, the progress of the reaction was monitored by thin layer chromatography (TLC). After completion of the reaction, the solvent was removed by evaporation under reduced pressure and quenched by addition of water. Subsequently extracted with dichloromethane (CH2Cl2), the organic phase was washed with water and dried with anhydrous sodium sulfate (Na2SO4). The organic phase was concentrated under reduced pressure and the residue was recrystallized with ether to afford the target compound 6-methoxy-2-methylthio-4-chloropyrimidine (4 g) as a white solid in 70% yield with a melting point of 39-40°C. IR spectra (KBr, cm-1 ): 3003, 2939, 1544, 1328, 1274, 1505, 1030, 820. NMR hydrogen spectra ( 1H NMR, 400 MHz, CDCl3) δ: 2.55 (s, 3H, SCH3), 3.97 (s, 3H, OCH3), 6.41 (s, 1H, pyrimidine-H). Nuclear magnetic resonance carbon spectrum (13C NMR, 100 MHz, CDCl3): δ14.29, 54.52, 102.43, 160.34, 169.90, 172.92. liquid chromatography-mass spectrometry (LC-MS, m/z): 190.0. calculated elemental analysis values (C6H7ClN2OS): C, 37.80; H, 3.70; N 14.69. Measured values: C, 37.72; H, 3.75; N, 14.78.

[References]

[1] A. Kalogirou, P. Koutentis. “4-Chloro-6-ethoxy-2-(methylthio)pyrimidine.” Molbank 2017 1 (2016).
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