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3-Methylpyrazole-5-carboxylic acid

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Name

3-Methylpyrazole-5-carboxylic acid

EINECS 206-953-0
CAS No. 696-22-0 Density 1.404 g/cm3
PSA 65.98000 LogP 0.41630
Solubility N/A Melting Point 236-240℃
Formula C5H6N2O2 Boiling Point 388.8 °C at 760 mmHg
Molecular Weight 126.115 Flash Point 188.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 696-22-0 (3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID) Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms

3-methyl-1H-pyrazole-5-carboxylic acid;5-Methyl-1H-pyrazole-3-carboxylic acid;

Article Data 19

3-Methylpyrazole-5-carboxylic acid Specification

The CAS register number of 1H-Pyrazole-3-carboxylicacid, 5-methyl- is 696-22-0. It also can be called as 3-methyl-1H-pyrazole-5-carboxylic acid and the IUPAC name about this chemical is 5-methyl-1H-pyrazole-3-carboxylic acid. The molecular formula about this chemical is C5H6N2O2 and the molecular weight is 126.11.

Physical properties about 1H-Pyrazole-3-carboxylicacid, 5-methyl- are: (1)ACD/LogP: 0.45; (2)ACD/LogD (pH 5.5): -0.85; (3)ACD/LogD (pH 7.4): -2.41; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.11; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.12Å2; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 30.53 cm3; (14)Molar Volume: 89.7 cm3; (15)Polarizability: 12.1x10-24cm3; (16)Surface Tension: 71.1 dyne/cm; (17)Enthalpy of Vaporization: 67.29 kJ/mol; (18)Boiling Point: 388.8 °C at 760 mmHg; (19)Vapour Pressure: 9.69E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-dimethyl-1H-pyrazole. This reaction will need reagent alkaline potassium permanganate.

Uses of 1H-Pyrazole-3-carboxylicacid, 5-methyl-: it can be used to produce 6-Amino-9-[2-hydroxy-3-(N-methyl-N-2-hydroxyethyl)-amino-propyl]-purin-5-methyl-pyrazol-3-carboxylat with 6-Amino-9-[2-hydroxy-3-(N-methyl-N-2-hydroxyethyl)-amino-propyl]purin at heating. This reaction will need solvent ethanol. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nnc(c1)C
(2)InChI: InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
(3)InChIKey: WSMQKESQZFQMFW-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
(5)Std. InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N

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