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CAS No. : | 1142927-05-6 | MDL No. : | MFCD17241674 |
Formula : | C4H4N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 108.10 | Pubchem ID : | 60710317 |
Synonyms : |
|
TPSA :Topological Polar Surface Area | - | H-Bond Acceptor Count : | - |
XLogP3 : | - | H-Bond Donor Count : | - |
SP3 : | - | Rotatable Bond Count : | - |
Signal Word: | Warning | Class | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301 P312-P302 P352-P304 P340-P305 P351 P338-P330-P332 P313-P337 P313-P362-P403 P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium carbonate; In acetonitrile; at 70.0℃; for 6.0h; | 3-cyano-1-chloro-1,2,4-triazole (2.35 g, 25 mmol) was added successively to a 250 mL dry three-Anhydrous potassium carbonate (3.45 g, 25 mmol),And anhydrous acetonitrile (90 mL)Stir evenlyAfter the addition of methyl iodide (3.53 g, 25 mmol)70 C reaction 6h,filter.The filtrate was evaporated under reduced pressure,To the residue was added water (200 mL)Extracted with dichloromethane (200 mL x 2)After drying, the reaction gave a white solid (2.3 g, 85%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.8% | With sodium methylate; ammonium chloride; In methanol; at 5.0℃; for 12.0h; | <strong>[1142927-05-6]1-methyl-3-cyano-1H-1,2,4-triazole</strong> (20 g, 185 mmol) and anhydrous methanol (500 mL) were added to 100 mL of dry three-Followed by the addition of sodium methoxide (14 g, 259 mmol) and amine chloride(14.8 g, 277.5 mmol),Stir at 5 C for 12 hThe filter,The filtrate was evaporated under reduced pressure,The residue was beaten with acetone,filter,A white solid (23.44 g, 78.8%) was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium carbonate; In acetonitrile; at 70.0℃; for 12.0h; | General procedure: [00267] Step A: Ethyl 4-(2-chloro-4-fluorophenyl)-1,6-dimethyl-2-(thiazol-2-yI)-1 ,4- dihydropyrimidine-5-carboxylateA mixture of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)- I ,4-dihydro pyrimidine-5-carboxylate (2 g, 5.3 mmol), iodomethane (0.97 g, 6.84 mmol) and potassium carbonate (1.47 g, 10.6 mmol) in acetonitrile (50 mL) was stirred at 70 C for 12 hours, and cooled to 25 C. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by a silica gel column chromatography (PETROLEUM ETHER/EtOAc (V/V) 3/1) to give the title compound as a tawny solid (1.0 g, 48%). The compound was characterized by the following spectroscopic data:MS-ESI: (ESI, pos.ion) m/z: 394.0 [M+1f1H NMR (400 MHz, CDC1): 6 7.86 (d, 1H). 7.54-7.50 (m, IH), 7.48 (d. IH), 7.09-7.07 (m, IH), 6.95-6.90 (m, 1H), 5.92 (s, 1H), 4.09 (q, 2H), 3.54 (s, 3H), 2.49 (s, 3H), 1.19 (t, 3H). |
85% | With potassium carbonate; In acetonitrile; at 70.0℃; for 12.0h; | General procedure: A mixture of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (2 g, 5.3 mmol), iodomethane (0.97 g, 6.84 mmol) and potassium carbonate (1.47 g, 10.6 mmol) in acetonitrile (50 mL) was stirred at 70 C. for 12 hours, and cooled to 25 C. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by a silica gel column chromatography (PETROLEUM ETHER/EtOAc (V/V)=3/1) to give the title compound as a tawny solid (1.0 g, 48%). The compound was characterized by the following spectroscopic data: MS-ESI: (ESI, pos.ion) m/z: 394.0 [M+1]+; 1H NMR (400 MHz, CDCl3): delta 7.86 (d, 1H), 7.54-7.50 (m, 1H), 7.48 (d, 1H), 7.09-7.07 (m, 1H), 6.95-6.90 (m, 1H), 5.92 (s, 1H), 4.09 (q, 2H), 3.54 (s, 3H), 2.49 (s, 3H), 1.19 (t, 3H). |
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