5-Methyl-1H-pyrazole-3-carboxylic acid supplier

Name
5-Methyl-1H-pyrazole-3-carboxylic acid
EINECS 206-953-0
CAS No. 402-61-9
Density 1.404 g/cm³
Solubility
Melting Point 241 °C
Formula C₅H₆N₂O₂
Boiling Point 388.8 °C at 760 mmHg
Molecular Weight 126.115
Flash Point 188.9 °C
Transport Information
Appearance
Safety 26-37/39
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
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-;
PSA 65.98000
LogP 0.41630

5-Methyl-1H-pyrazole-3-carboxylic acid 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.

Product Name

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

5-Methyl-1H-pyrazole-3-carboxylic acid Specification

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