| Identification | More | [Name]
1-Methyl-1H-pyrazole-3-carboxylic acid | [CAS]
25016-20-0 | [Synonyms]
1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID
1-METHYLPYRAZOLE-3-CARBOXYLIC ACID
AKOS B000139
AKOS PAO-0549
ART-CHEM-BB B000139
TIMTEC-BB SBB000008 | [Molecular Formula]
C5H6N2O2 | [MDL Number]
MFCD00464254 | [Molecular Weight]
126.11 | [MOL File]
25016-20-0.mol |
| Chemical Properties | Back Directory | [Melting point ]
150-152 ºC | [Boiling point ]
306.9±15.0 °C(Predicted) | [density ]
1.34±0.1 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [form ]
powder to crystal | [pka]
4.05±0.10(Predicted) | [color ]
White to Orange to Green | [InChI]
InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9) | [InChIKey]
YBFIKNNFQIBIQZ-UHFFFAOYSA-N | [SMILES]
N1(C)C=CC(C(O)=O)=N1 | [CAS DataBase Reference]
25016-20-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S22:Do not breathe dust .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [HazardClass ]
IRRITANT | [HS Code ]
2933199090 |
| Hazard Information | Back Directory | [Uses]
1-Methyl-1H-pyrazole-3-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research. | [Definition]
ChEBI: 1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It is functionally related to a N-methylpyrazole. | [Synthesis]
Over 45 minutes, dimethyl sulfate (236 g, 177 mL, 1.87 mol) was slowly added dropwise to a stirred solution of pyrazole-3-carboxylic acid (200 g, 1.78 mol) dissolved in 20% aqueous sodium hydroxide (850 mL) at 40 °C. The reaction mixture was heated at 80 °C for 2 h and subsequently cooled to room temperature. The reaction mixture was filtered and the filtrate was acidified to pH 1 with concentrated hydrochloric acid, the precipitate was collected by filtration, washed with water and dried under vacuum to afford 1-methyl-1H-pyrazole-5-carboxylic acid (85 g, 38% yield). The remaining filtrate was concentrated to 800 mL in vacuum and extracted with chloroform (15 x 400 mL) several times. The organic phases were combined, dried with anhydrous magnesium sulfate and concentrated in vacuum to remove the solvent. The residue was recrystallized by isopropanol to give 1-methyl-1H-pyrazole-3-carboxylic acid (74 g) as a white crystalline solid. | [References]
[1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296
[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
[3] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296
[4] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
[5] Patent: WO2004/58702, 2004, A2. Location in patent: Page 30-31; 24 |
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