2,7-dinitropyrene-4,5,9,10-tetraone CAS#: 2151811-65-1; 凯望编码 (ChemWhat Code): 1491387
Identification
| 英文名 | 2,7-dinitropyrene-4,5,9,10-tetraone |
| IUPAC Name | 2,7-dinitropyrene-4,5,9,10-tetrone |
| 分子结构 |  |
| CAS编号 | 2151811-65-1 |
| 别名 | 2,7-dinitropyrene-4,5,9,10-tetraone 2151811-65-1 2,7-Dnitropyrene-4,5,9,10-tetraone SCHEMBL28632524 G66032 |
| 分子式 | C16H4N2O8 |
| 分子量 | 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 | |
| 分子量 | 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. |
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认证生产商 | |
| Warshel Chemical Ltd | https://www.warshel.com/ |
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