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CAS No.: | 6994-25-8 |
---|---|
Name: | Ethyl 3-amino-4-pyrazolecarboxylate |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C6H9N3O2 |
Molecular Weight: | 155.156 |
Synonyms: | 3-Amino-4-carbethoxypyrazole;5-Amino-1H-pyrazole-4-carboxylic acid ethyl ester; |
EINECS: | 230-262-3 |
Density: | 1.318 g/cm3 |
Melting Point: | 105-107 °C(lit.) |
Boiling Point: | 349.2 °C at 760 mmHg |
Flash Point: | 165 °C |
Appearance: | off-white powder |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36-24/25 |
PSA: | 81.00000 |
LogP: | 0.74980 |
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The Ethyl 3-amino-4-pyrazolecarboxylate, with the CAS registry number 6994-25-8, is also known as 3-Amino-4-carbethoxypyrazole. It belongs to the product categories of Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Heterocyclic Compounds; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides. Its EINECS registry number is 230-262-3. This chemical's molecular formula is C6H9N3O2 and molecular weight is 155.15. Its IUPAC name is called ethyl 5-amino-1H-pyrazole-4-carboxylate. This chemical is off-white powder.
Physical properties of Ethyl 3-amino-4-pyrazolecarboxylate: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/LogD (pH 7.4): 0.67; (5)ACD/BCF (pH 5.5): 1.9; (6)ACD/BCF (pH 7.4): 1.9; (7)ACD/KOC (pH 5.5): 55.04; (8)ACD/KOC (pH 7.4): 55.07; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.584; (13)Molar Refractivity: 39.41 cm3; (14)Molar Volume: 117.6 cm3; (15)Surface Tension: 63 dyne/cm; (16)Density: 1.318 g/cm3; (17)Flash Point: 165 °C; (18)Enthalpy of Vaporization: 59.36 kJ/mol; (19)Boiling Point: 349.2 °C at 760 mmHg; (20)Vapour Pressure: 4.79E-05 mmHg at 25°C.
Uses of Ethyl 3-amino-4-pyrazolecarboxylate: it can be used to produce 8-carbethoxy-4-oxo-3H-pyrazolo[1,5-a]-1,3,5-triazine by heating. This reaction will need reagent sodium ethoξde, aq. HCl and solvent ethanol with reaction time of 15 hours. The yield is about 43%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. You should avoid contacting it with skin and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=C(NN=C1)N
(2)InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
(3)InChIKey: YPXGHKWOJXQLQU-UHFFFAOYSA-N