1,3,5-trimethylpyrazol-4-amine supplier

Name
4-AMINO-1,3,5-TRIMETHYLPYRAZOLE
EINECS -0
CAS No. 28466-21-9
Article Data14
CAS DataBase
Density 1.13 g/cm³
Solubility insoluble in water
Melting Point 96 °C
Formula C₆H₁₁N₃
Boiling Point 236.3 °C at 760 mmHg
Molecular Weight 125.173
Flash Point 96.694 °C
Transport Information
Appearance brown solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Pyrazole,4-amino-1,3,5-trimethyl- (6CI,7CI,8CI);(1,3,5-Trimethyl-1H-pyrazol-4-yl)amine;1,3,5-Trimethyl-1H-pyrazol-4-amine;1,3,5-Trimethyl-4-pyrazolamine;4-Amino-1,3,5-trimethyl-1H-pyrazole;4-Amino-1,3,5-trimethylpyrazole;4-Amino-2,3,5-trimethyl-2H-pyrazole;1H-Pyrazol-4-amine,1,3,5-trimethyl-;
PSA 43.84000
LogP 1.20030

1,3,5-trimethylpyrazol-4-amine Specification

The 1,3,5-trimethylpyrazol-4-amine, with the CAS registry number 28466-21-9, is also known as 4-Amino-1,3,5-trimethylpyrazole. This chemical's molecular formula is C₆H₁₁N₃ and formula weight is 125.17. Its classification code is Drug/Therapeutic Agent. What's more, its IUPAC name is 1,3,5-trimethylpyrazol-4-amine. It will not decompose according to the specifications and storage. What's more, it should be protected from strong oxidizers.

Physical properties of 1,3,5-trimethylpyrazol-4-amine are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/KOC (pH 5.5): 5.879; (4)ACD/KOC (pH 7.4): 6.432; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 43.84 Å²; (9)Index of Refraction: 1.568; (10)Molar Refractivity: 36.012 cm³; (11)Molar Volume: 110.019 cm³; (12)Surface Tension: 36.112 dyne/cm; (13)Density: 1.138 g/cm³; (14)Flash Point: 96.694 °C; (15)Enthalpy of Vaporization: 47.306 kJ/mol; (16)Boiling Point: 236.271 °C at 760 mmHg; (17)Vapour Pressure: 0.048 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,3,5-trimethyl-4-nitroso-1H-pyrazole at the temperature of 25°C. This reaction will need reagent LiAlH₄ and solvent diethyl ether with the reaction time of 3 hours. The yield is about 76%.

Uses of 1,3,5-trimethylpyrazol-4-amine: it can be used to produce (1,3,5-trimethyl-1H-pyrazol-4-yl)-(2,4,6-trinitro-benzylidene)-amine by heating. It will need reagent TsOH and solvent benzene with the reaction time of 6 hours. It is a reaction of condensation. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=NN1C)C)N
(2)InChI: InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3
(3)InChIKey: SSDGMKHZMNTWLS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	> 500mg/kg (500mg/kg)		Farmaco, Edizione Scientifica. Vol. 25, Pg. 592, 1970.

Product Name

4-AMINO-1,3,5-TRIMETHYLPYRAZOLE

1,3,5-trimethylpyrazol-4-amine Specification

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