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| CAS No.: | 7152-40-1 |
|---|---|
| Name: | 5-AMINO-4-CYANO-3-CYANOMETHYL-1-PHENYLPYRAZOLE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C12H9N5 |
| Molecular Weight: | 223.237 |
| Synonyms: | Pyrazole-3-acetonitrile,5-amino-4-cyano-1-phenyl- (6CI);5-Amino-4-cyano-3-cyanomethyl-1-phenylpyrazole;NSC 22494; |
| EINECS: | 230-496-6 |
| Density: | 1.27 g/cm3 |
| Melting Point: | 164-165°C |
| Boiling Point: | 486.8 °C at 760 mmHg |
| Flash Point: | 248.2 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
| Risk Codes: | 22-23/24/25 |
| Safety: | 22-36/37-45-36/37/39-28-27 |
| Transport Information: | UN 3276 |
| PSA: | 91.42000 |
| LogP: | 1.97346 |
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Specification
The CAS registry number of 1H-Pyrazole-3-acetonitrile,5-amino-4-cyano-1-phenyl- is 7152-40-1. It belongs to the product category of Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines. This chemical is also named as 1-Phenyl-3-cyanomethyl-4-cyano-5-aminopyrazole. Its EINECS registry number is 230-496-6. In addition, its molecular formula is C12H9N5 and molecular weight is 223.23. Its systematic name and IUPAC name are the same which is called 5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile.
Physical properties about 1H-Pyrazole-3-acetonitrile,5-amino-4-cyano-1-phenyl- are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.49; (6)ACD/BCF (pH 7.4): 1.49; (7)ACD/KOC (pH 5.5): 46.32; (8)ACD/KOC (pH 7.4): 46.32; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.673; (13)Molar Refractivity: 65.5 cm3; (14)Molar Volume: 174.6 cm3; (15)Surface Tension: 58.7 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 248.2 °C; (18)Enthalpy of Vaporization: 75.26 kJ/mol; (19)Boiling Point: 486.8 °C at 760 mmHg.
Uses of 1H-Pyrazole-3-acetonitrile,5-amino-4-cyano-1-phenyl-: it can be used to produce 8-amino-7-(5-amino-4-cyano-1-phenyl-1H-pyrazol-3-yl)-2-methyl-4-naphthalen-1-yl-1,5,6,8a,9-pentaaza-fluorene-3-carboxylic acid ethyl ester by heating. It will need reagent TEA and solvent ethanol. The yield is about 88 %.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is toxic by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Do not breathe dust. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. After contact with skin, take off immediately all contaminated clothing, and wash immediately with plenty of ... (to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc2nn(c1ccccc1)c(c2C#N)N
(2)InChI: InChI=1/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2
(3)InChIKey: GUHSDYKJSKLWJF-UHFFFAOYAF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 10mg/kg (10mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00799, |