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| CAS No.: | 54711-21-6 |
|---|---|
| Name: | 5-AMINO-4-CYANO-3-CYANOMETHYLPYRAZOLE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C6H5N5 |
| Molecular Weight: | 147.139 |
| Synonyms: | Pyrazole-3-acetonitrile,5-amino-4-cyano- (6CI);3-Amino-4-cyano-5-cyanomethylpyrazole;5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile;5-Amino-4-cyano-3-(cyanomethyl)pyrazole;NSC 22478; |
| EINECS: | 259-299-3 |
| Density: | 1.43 g/cm3 |
| Melting Point: | 198-200 °C |
| Boiling Point: | 520.9 °C at 760 mmHg |
| Flash Point: | 268.8 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 23/24/25 |
| Safety: | 26-36 |
| Transport Information: | 3276 |
| PSA: | 102.28000 |
| LogP: | 0.51086 |
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- Total:32 Page 1 of 1 1
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Specification
The 5-Amino-4-cyano-3-(cyanomethyl)pyrazole, with the CAS registry number 54711-21-6, is also known as 3-Cyanomethyl-4-cyano-5-aminopyrazole. It belongs to the product category of Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines. Its EINECS registry number is 259-299-3. This chemical's molecular formula is C6H5N5 and molecular weight is 147.054495. Its IUPAC name is called 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile.
Physical properties of 5-Amino-4-cyano-3-(cyanomethyl)pyrazole: (1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.95; (8)ACD/KOC (pH 7.4): 8.86; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 35.85 cm3; (14)Molar Volume: 102.4 cm3; (15)Surface Tension: 102.1 dyne/cm; (16)Density: 1.43 g/cm3; (17)Flash Point: 268.8 °C; (18)Enthalpy of Vaporization: 79.4 kJ/mol; (19)Boiling Point: 520.9 °C at 760 mmHg; (20)Vapour Pressure: 5.96E-11 mmHg at 25°C.
Uses of 5-Amino-4-cyano-3-(cyanomethyl)pyrazole: it can be used to produce 5-amino-3-(1-cyano-2-phenyl-vinyl)-1H-pyrazole-4-carbonitrile by heating. This reaction is will need reagent piperidine and solvent ethanol with reaction time of 240 min. The yield is about 80%.
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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. It is toxic by inhalation, in contact with skin and if swallowed. 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: C(C#N)C1=C(C(=NN1)N)C#N
(2)InChI: InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
(3)InChIKey: GSXISOIYTHIBLC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00798, |