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| CAS No.: | 402-61-9 |
|---|---|
| Name: | 5-Methyl-1H-pyrazole-3-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C5H6N2O2 |
| Molecular Weight: | 126.115 |
| Synonyms: | Pyrazole-3-carboxylic acid,5-methyl- (8CI);5-Methyl-3-carboxypyrazole;5-Methylpyrazole-3-carboxylic acid;3-methyl-1H-pyrazole-5-carboxylic acid;1H-pyrazole-5-carboxylic acid, 3-methyl-;1H-Pyrazole-3-carboxylic acid, 5-methyl-; |
| EINECS: | 206-953-0 |
| Density: | 1.404 g/cm3 |
| Melting Point: | 241 °C |
| Boiling Point: | 388.8 °C at 760 mmHg |
| Flash Point: | 188.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 26-37/39 |
| PSA: | 65.98000 |
| LogP: | 0.41630 |
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Specification
The 5-Methyl-1H-pyrazole-3-carboxylic acid, with the CAS registry number 402-61-9, has the systematic name of 3-methyl-1H-pyrazole-5-carboxylic acid. And the molecular formula of this chemical is C5H6N2O2. It is a kind of irritant chemical, and belongs to the following product categories: Pyrazole; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazoles.
The physical properties of 5-Methyl-1H-pyrazole-3-carboxylic acid are as following: (1)ACD/LogP: 0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): -2.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 30.53 cm3; (15)Molar Volume: 89.7 cm3; (16)Polarizability: 12.1×10-24cm3; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.404 g/cm3; (19)Flash Point: 188.9 °C; (20)Enthalpy of Vaporization: 67.29 kJ/mol; (21)Boiling Point: 388.8 °C at 760 mmHg; (22)Vapour Pressure: 9.69E-07 mmHg at 25°C.
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
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | > 1gm/kg (1000mg/kg) | Farmakologiya i Toksikologiya Vol. 27, Pg. 295, 1964. |