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51985-95-6

51985-95-6 Structure

51985-95-6 Structure
IdentificationBack Directory
[Name]

5-HYDROXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
[CAS]

51985-95-6
[Synonyms]

NSC 338308
Methyl 5-hydroxy-1-methyl-3-pyrazolecarboxylate
Methyl 5-hydroxy-1-Methyl-1H-pyrazole-3-carboxylate
1H-Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester
Methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate 97%
Methyl 1-Methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
5-HYDROXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
1H-Pyrazole-3-carboxylic acid, 5-hydroxy-1-methyl-, methyl ester
1-Methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid methyl ester
5-HYDROXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER ISO 9001:2015 REACH
[Molecular Formula]

C6H8N2O3
[MDL Number]

MFCD01851055
[MOL File]

51985-95-6.mol
[Molecular Weight]

156.139
Chemical PropertiesBack Directory
[Melting point ]

195-200°C
[Boiling point ]

330.7±22.0 °C(Predicted)
[density ]

1.35±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

solid
[pka]

8.26±0.28(Predicted)
[color ]

Pale brown
[InChI]

InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3,9H,1-2H3
[InChIKey]

IWOKRTHKTAEDLP-UHFFFAOYSA-N
[SMILES]

N1(C)C(O)=CC(C(OC)=O)=N1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P280
[WGK Germany ]

3
[HazardClass ]

IRRITANT
[HS Code ]

2933199090
Spectrum DetailBack Directory
[Spectrum Detail]

5-HYDROXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER (51985-95-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

2-Butenedioic acid, 2-(1-methylhydrazinyl)-, 1,4-dimethyl ester, (2E)-

58364-79-7

5-HYDROXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER

51985-95-6

b) Methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate (12.2 g, 65 mmol) was dissolved in xylene (65 mL) and p-toluenesulfonic acid (0.9 g, 4.7 mmol) was added. The reaction mixture was heated to reflux for 6 hours. Upon completion of the reaction, it was cooled to room temperature and stirred overnight. The precipitated solid was collected by filtration and dissolved in ethyl acetate. The organic phase was washed sequentially with sodium bicarbonate solution and saturated brine and dried over anhydrous sodium sulfate. After filtration, the organic phase was concentrated under reduced pressure to give methyl 1-methyl-5-hydroxypyrazole-3-carboxylate (7.49 g, 74% yield) as a light brown solid. The purity of the product was improved by diisopropyl ether milling. Mass spectrometry analysis showed: m/e = 157.2 [M + H]+.

[References]

[1] Patent: WO2010/127975, 2010, A1. Location in patent: Page/Page column 131
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