1-(3,4-DIMETHYLPHENYL)-3-METHYL-3-PYRAZOLIN-5-ONE Chemical Properties

Melting point:

116-119℃

Boiling point:

390.1±31.0 °C(Predicted)

Density 

1.13

storage temp. 

Sealed in dry,Room Temperature

solubility 

Chloroform (Slightly), DMSO (Slightly), Methanol (Very Slightly)

pka

2.77±0.50(Predicted)

form 

Solid

color 

White to Off-White

InChI

InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-6H,7H2,1-3H3

InChIKey

GJBBAPXESBCGRU-UHFFFAOYSA-N

SMILES

N1=C(C)CC(=O)N1C1=CC=C(C)C(C)=C1

1-(3,4-DIMETHYLPHENYL)-3-METHYL-3-PYRAZOLIN-5-ONE Usage And Synthesis

Uses

1-(3,4-Dimethylphenyl)-3-methyl-1H-pyrazol-5(4H)-one is a reagent used in the enantioselective aminoalkylation of pyrazol-3-ones.

Synthesis

3,4-Dimethylphenylhydrazine hydrochloride (8.7 g, 50 mmol) was dissolved in 100 mL of glacial acetic acid and ethyl acetoacetate (6.5 g, 50 mmol) and sodium acetate (4.1 g, 50 mmol) were added. The reaction mixture was heated to 120°C and refluxed for 7 h, during which the progress of the reaction was monitored by thin layer chromatography (TLC) until the feedstock was fully reacted. After completion of the reaction, ethyl acetate was removed by evaporation under reduced pressure. 100 mL of water was added to the residue and extracted four times with 100 mL of ethyl acetate. The ethyl acetate layers were combined and concentrated directly under reduced pressure without drying with anhydrous sodium sulfate to afford 1-(3,4-dimethylphenyl)-3-methyl-1H-pyrazol-5(4H)-one (8.3 g, 82% yield).

References

[1] Patent: CN103360317, 2016, B. Location in patent: Paragraph 0095; 0105; 0106; 0108

1-(3,4-DIMETHYLPHENYL)-3-METHYL-3-PYRAZOLIN-5-ONE(18048-64-1)Related Product Information

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