Basic Information | Post buying leads | Suppliers | Cas Database |
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 | 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 |
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