2,7-dinitropyrene-4,5,9,10-tetraone CAS#: 2151811-65-1; ChemWhat Code: 1491387
Identification
| Product Name | 2,7-dinitropyrene-4,5,9,10-tetraone |
| IUPAC Name | 2,7-dinitropyrene-4,5,9,10-tetrone |
| Molecular Structure |  |
| CAS Registry Number | 2151811-65-1 |
| Synonyms | 2,7-dinitropyrene-4,5,9,10-tetraone 2151811-65-1 2,7-Dnitropyrene-4,5,9,10-tetraone SCHEMBL28632524 G66032 |
| Molecular Formula | C16H4N2O8 |
| Molecular Weight | 352.21 |
| InChI | InChI=1S/C16H4N2O8/c19-13-7-1-5(17(23)24)2-8-11(7)12-9(14(13)20)3-6(18(25)26)4-10(12)16(22)15(8)21/h1-4H |
| InChI Key | PLIPECIYPPCLQA-UHFFFAOYSA-N |
| SMILES | C1=C(C=C2C3=C1C(=O)C(=O)C4=C3C(=CC(=C4)[N+](=O)[O-])C(=O)C2=O)[N+](=O)[O-] |
Physical Data
No data available
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 13C | dimethylsulfoxide-d6 | ||
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 24.84 | |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 24.84 | |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | ||
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | ||
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 500 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Spectrum | |
| Bands | potassium bromide |
| Description (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| N,N-dimethyl-formamide | 279, 343 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sulfuric acid; nitric acid at 85℃; for 0.75h; Cooling with ice; Experimental Procedure 1.2 2) Synthesis of 2,7-dinitro-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone (III): Weigh 4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone(II, 5g, 3.8mmol) into a 250mL two-necked round bottom flask,Concentrated sulfuric acid (50 mL) was added, and then fuming nitric acid (50 mL) was slowly added dropwise in an ice bath. The device is placed in an oil bath at 85°C and refluxed for 45 minutes. After the reaction solution is cooled to room temperature, it is poured into a beaker with ice.After the ice is completely melted, suction filter, and the filter cake is washed with water.It was dried in vacuum at room temperature to obtain a pale yellow solid 2,7-dinitro-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone(III) (5.48 g, yield 82%). | 82% |
| With sulfuric acid; nitric acid at 90℃; for 2h; | 75.6% |
| With sulfuric acid; nitric acid at 90℃; | 75.6% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 352.216 |
| logP | 2.038 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 159.92 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 1 |
| Use Pattern |
| 2,7-dinitropyrene-4,5,9,10-tetraone has potential applications in pharmaceutical synthesis. Due to its structure containing multiple reactive sites, it can be used to construct biologically active compounds such as anti-cancer drugs and antimicrobial agents. Additionally, this compound can serve as an intermediate in the synthesis of specific drugs, enabling the construction of complex molecules. |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Warshel Chemical Ltd | https://www.warshel.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |