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CAS No. : | 85118-03-2 | MDL No. : | MFCD00015548 |
Formula : | C7H5F2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BJKWHAILFUUIRT-UHFFFAOYSA-N |
M.W : | 157.12 | Pubchem ID : | 522831 |
Synonyms : |
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Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 100.0℃; for 15.0h;Sealed tube; | Example 4((S -N-((R)-l-(5-benzyl-2-(2,5-difluorophenyl)oxazol-4-yl)-2,2-dimethylpropyl)-N- -4-fluoropyrrolidiii-3-yl)methyl)-2-hydroxypropanainide[00160] Ethyl 3-bromo-2-oxo-4-phenylbutanoate (3.0 g, 10.5 mmol) and 2,5- difluorobenzamide (4.0 g, 25.5 mmol) in a seal tube was heated at 100 C for 15 h. After cooled down, the precipitate was filtered off with methanol washes. After the filtrate was removed in vacuo, the crude product was purified by automated column chromatography (10% to 60% EtOAc in Hexanes). Ethyl 5-benzyl-2-(2,5-difluorophenyl)oxazole-4- carboxylate contaminated with inseparable side products was obtained (735 mg, 20.4%), which was used for the next step without any further purification. LC/MS (uplc): MH+ 344.1, 1.15 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With potassium phosphate; t-BuBrettPhos; [(2-di-tert-butylphosphino-3,6-dimethoxy-2?,4?,6?-triisopropyl-1,1?-biphenyl)-2-(2?-amino-1,1?-biphenyl)]palladium(II) methanesulfonate; at 110.0℃; for 16.0h;Inert atmosphere; | Under argon, tert-butyl 4-(10-bromo-2-oxo-l,2-dihydropyrimido[l,2-b]indazol-4-yl)piperidine-l- carboxylate (200 mg, 447 muiotaetaomicron), <strong>[85118-03-2]2,5-difluorobenzamide</strong> (176 mg, 1.12 mmol), Tripotassium phosphate (133 mg, 626 muiotaetaomicron), tBuBrettPhos (13.0 mg, 26.8 muiotaetaomicron), and tBuBrettPhos Pd G3 (22.9 mg, 26.8 muiotaetaomicron) were dissolved in l-Methoxy-2-propanol (5.0 ml, 52 mmol). The mixture was stirred at 110 C for 16 h and then purified via reverse phase chromatography (Method: Reprosil CI 8; 10 muiotaeta; 125x30 mm / flow: 50 ml/min / solvents: A = water (0,01% formic acid), B = Acetonitrile / gradient 0.00-4.25 min = 20%B, 4.50min = 30%B, 19.00-22.50min = 100%B, 22.75-25.00min = 20%B) which afforded the product after drying in vacuo. The obtained amout was 153 mg (100 % purity, 65 % of theory). LC-MS (Method 1): Rt = 1.20 min; MS (ESIpos): m/z = 524 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 120.0℃; for 8.0h; | A mixture of <strong>[85118-03-2]2,5-difluorobenzamide</strong> (500 mg, 3.18 mmol) and 5-methoxy-3,4-dihydro-2H- pyrrole (945 mg, 9.54 mmol) were heated at 120C for 8 h. The reaction mixture was cooled to rt and dissolved in 5% MeOH in DCM and concentrated // vacuo. The crude was purified by Combiflash using 5% MeOH in DCM to afford 7-fluoro-2,3-dihydropyrrolo[l,2-a]quinazoIin- 5(lH)-one (3) as light red solid. (0367) HRMS (ESI) [M+Hf calc. for C11H9FN2O 204.07, found: 205.01 [M+H]+ (0368) LCMS (Method A): m/z 205.01 (M+H)+ (ES+), at 4,00 min (95,32%) . -NMR (400 MHz; DMSO-de): delta = 7.73 - 7.70 (m, 2H), 7.61 - 7.58 (m, IH), 4.26 (t, J= 6.2 Hz, (0369) 2H), 3.05-3.01 (t, J= 6.4 Hz, 2H), 2.27 - 2.23 (m, 2H). |