1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI) Chemical Properties

Melting point:

182 °C

Boiling point:

299.2±20.0 °C(Predicted)

Density 

1.28±0.1 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

solubility 

DMSO (Slightly), Methanol (Slightly)

form 

Solid

pka

3?+-.0.25(Predicted)

color 

Pale Yellow to Yellow

InChI

InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-8(2)7-4/h3H,1-2H3,(H,9,10)

InChIKey

YALJPBXSARRWTA-UHFFFAOYSA-N

SMILES

N1(C)C=C(C(O)=O)C(C)=N1

CAS DataBase Reference

78703-53-4

Safety Information

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

2933199090

1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI) Usage And Synthesis

Synthesis

The general procedure for the synthesis of 1,3-dimethyl-1H-pyrazole-4-carboxylic acid from ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate is as follows: ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate (2) was stirred in an ethanol solution of sodium hydroxide for 12 hours at room temperature. After completion of the reaction, the solvent ethanol was removed by distillation under reduced pressure. The remaining solid was dissolved in an appropriate amount of water and hydrochloric acid was added slowly to a pH of about 2, at which time a white solid 1,3-dimethyl-1H-pyrazole-4-carboxylic acid (3) precipitated. The precipitate was collected by filtration and washed with cold water and finally dried in a vacuum drying oven to give the target product 1,3-dimethyl-1H-pyrazole-4-carboxylic acid (3).

References

[1] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 4, p. 946 - 950
[2] Molecules, 2015, vol. 20, # 3, p. 4383 - 4394
[3] Patent: CN107033082, 2017, A. Location in patent: Paragraph 0015; 0016; 0028
[4] Patent: CN107033084, 2017, A. Location in patent: Paragraph 0029
[5] Patent: CN106632044, 2017, A. Location in patent: Paragraph 0014

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