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CAS No. : | 22813-32-7 | MDL No. : | MFCD12022607 |
Formula : | C5H5N3O4 | Boiling Point : | 487.2°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 171.11 | Pubchem ID : | 327544 |
Synonyms : |
|
TPSA :Topological Polar Surface Area | 101 | H-Bond Acceptor Count : | 5 |
XLogP3 : | - | H-Bond Donor Count : | 1 |
SP3 : | 0.20 | Rotatable Bond Count : | 2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With methyl-phenyl-thioether; trifluoroacetic acid In water at 20℃; | Compound 2 (2.5g) is dissolved in 20 mL of a cocktail of TFA, water, thioanisole 95-2.5-2.5 and stirred at room temperature for one night. The mixture is then concentrated under vacuum and co-evaporated several times with diethyl ether until formation of a powder. After filtration, the precipitate is washed with dichloromethane and acetonitrile to give quantitatively the expected product. Mp 143°C (decomposition); 1H NMR (DMSO-d6, 400 MHz) δ 5.21 (s, 2H), 7.21 (d, 1 H, J=1.01 Hz), 7.64 (d, 1 H, J=1.01 Hz). 13C (DMSO-d6, 101 MHz) δ 50.65, 127.69, 128.44, 168.56, 168.57; MS (ESI+/ESI ) m/z 170.12 [M-H]", 341.05 [2M-H]-, 194.14 [M+Na]+. |
90% | With trifluoroacetic acid In dichloromethane at 20℃; for 1 h; | tert-Butyl-(2-nitro-1H-imidazo-1-yl)acetate (0.19 g, 0.86 mmol) 4 was dissolved in a 30percent solution of trifluoroacetic acid in dichloromethane and stirred for 1 h at room temperature. The solvent was removed in vacuo to give compound 5 as a white solid (0.13 g, 90percent) which can be used without further purification;. 1H NMR (MeOD) δ 7.65 (1H, s); 7.22 (1H, s); 5.23 (2H, s). 13C NMR (MeOD) δ 169.9; 129.0; 128.4; 51.8. IR (ATR, cm-1) 3148; 2988; 2517; 1746; 1496; 1366; 1145; 775; 705. HRMS (ESI-) calcd for C5H4N3O4 [MH]: 170.0202, found: 170.0195. |
87.5% | With trifluoroacetic acid In dichloromethane at 20℃; for 2.5 h; | General procedure: To a solution of CF3COOH (1 eq) in CH2Cl2 was added 7a–c (1 eq). The mixture was stirred atroom temperature for 2.5 h, and evaporated under reduced pressure. The residue was dissolved in themixture solvent (EA/PE, 1:1, v/v) under vigorous stirring. The mixture was filtrated to afford the solidproduct 10a–c. |
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