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[ CAS No. 886497-85-4 ]

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Chemical Structure| 886497-85-4
Chemical Structure| 886497-85-4
Structure of 886497-85-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 886497-85-4 ]

CAS No. :886497-85-4 MDL No. :MFCD04115887
Formula : C8H4F4O3 Boiling Point : 251.9°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :224.11 g/mol Pubchem ID :3852520
Synonyms :

Safety of [ 886497-85-4 ]

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:

Application In Synthesis of [ 886497-85-4 ]

  • Downstream synthetic route of [ 886497-85-4 ]

[ 886497-85-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 20265-39-8 ]
  • [ 886497-85-4 ]
  • [ 1620847-84-8 ]
YieldReaction ConditionsOperation in experiment
65% With triethylamine; HATU; In dichloromethane; at 20℃; Example 6 Preparation of 2-fluoro-N-(2-oxo-1,2-dihydropyridin-4-yl)-5-(trifluoromethoxy)benzamide A solution of <strong>[886497-85-4]2-fluoro-5-(trifluoromethoxy)benzoic acid</strong> (5.3 g, 23.47 mmol), HATU (8.92 g, 23.47 mmol), 2-methoxypyridin-4-amine (2.9 g, 23.47 mmol) and Et3N (13.09 mL, 93.88 mmol) in dichloromethane (47.4 mL) was stirred at room temperature overnight. The crude mixture was purified by column chromatography eluting with a gradient of ethyl acetate in hexanes (0-50%) to yield 2-fluoro-N-(2-methoxy-4-pyridyl)-5-(trifluoromethoxy)benzamide (5.03 g, 65%) as a white solid. ESI-MS m/z calc. 330.06, found 331.1 (M+1)+; Retention time: 1.48 minutes (3 minutes run). 1H NMR (400 MHz, DMSO-d6) delta 10.90 (s, 1H), 8.10 (m, 1H), 7.73 (dd, J=5.1, 3.2 Hz, 1H), 7.66 (m, 1H), 7.55 (t, J=9.2 Hz, 1H), 7.21 (dd, J=3.7, 1.8 Hz, 2H), 3.84 (s, 3H) ppm.
  • 2
  • [ 886497-85-4 ]
  • [ 1620846-46-9 ]
  • 3
  • [ 886497-85-4 ]
  • [ 1620847-83-7 ]
  • 4
  • [ 886497-85-4 ]
  • (R)-benzyl 2-amino-3-methylbutanoate hydrochloride [ No CAS ]
  • (R)-benzyl 2-(2-fluoro-5-(trifluoromethoxy)benzamido)-3-methylbutanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With triethylamine; HATU; In dichloromethane; at 20℃; for 2.0h; (R)-Benzyl-2-(2-fluoro-5-(trifluoromethoxy)benzamido)-3-methylbutanoate To a suspension of <strong>[886497-85-4]2-fluoro-5-(trifluoromethoxy)benzoic acid</strong> (30 g, 134 mmol) in dichloromethane (400 mL) was added (ft)-benzyl-2-amino-3-methylbutanoate hydrochloride (34 g, 147 mmol), 1 - [bis(dimethylamino)methylene]-1 A7-1 ,2,3-triazolo[4,5-b]pyridinium-3-oxide hexafluorophosphate (HATU) (76 g, 201 mmol) and triethylamine (27.1 g, 268 mmol). The resulting mixture was stirred for 2 hours at room temperature before the reaction was quenched with ice-water (500 mL). The mixture was extracted with ethyl acetate (3 chi 300 mL) and the combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography eluting with ethyl acetate : petroleum ether = 1 :1 to afford (R)-benzyl-2-(2-fluoro-5- (trifluoromethoxy)benzamido)-3-methylbutanoate as a white solid (54 g, 97%). LCMS (ESI): m/z = 414.1 [M+H]+.
  • 5
  • [ 886497-85-4 ]
  • (R)-2-(2-fluoro-5-(trifluoromethoxy)benzamido)-3-methylbutanoic acid [ No CAS ]
  • 6
  • [ 886497-85-4 ]
  • (R)-2-fluoro-N-(3-methyl-1-(4-methyl-4-(4-(methylsulfonyl)benzamido)piperidin-1-yl)-1-oxobutan-2-yl)-5-(trifluoromethoxy)benzamide [ No CAS ]
  • 7
  • [ 886497-85-4 ]
  • (R)-2-fluoro-N-(3-methyl-1-(4-methyl-4-((4-(methylsulfonyl)benzyl)amino)piperidin-1-yl)-1-oxobutan-2-yl)-5-(trifluoromethoxy)benzamide [ No CAS ]
  • 8
  • [ 886497-85-4 ]
  • methyl 2-(2-((dimethylamino)methyl)pyrrolidin-1-yl)-5-(trifluoromethoxy)benzoate [ No CAS ]
  • 9
  • [ 886497-85-4 ]
  • 2-(2-((dimethylamino)methyl)pyrrolidin-1-yl)-5-(trifluoromethoxy)benzoic acid [ No CAS ]
  • 10
  • [ 886497-85-4 ]
  • 2-(2-((dimethylamino)methyl)pyrrolidin-1-yl)-N-(2-hydroxy-4-methylquinolin-6-yl)-5-(trifluoromethoxy)benzamide [ No CAS ]
  • 11
  • [ 886497-85-4 ]
  • [ 18107-18-1 ]
  • methyl 2-fluoro-5-(trifluoromethoxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; hexane; toluene; at 0 - 20℃; for 3.0h; Preparation of methyl 2-fluoro-5-(trifluoromethoxy) benzoate: to a solution of <strong>[886497-85-4]2-fluoro-5-(trifluoromethoxy)benzoic acid</strong> (1 g ,4.464 mmol,l eq) in MeOH: Toluene(l : l) (10 mL) added TMS diazomethane (2M in Hexane) (2.63 mL, 5.35 mmol, 1.2 eq) at 0 C and stirred at RT for 3 h. After completion, the solvent was evaporated under reduced pressure to get methyl 2-fluoro-5-(trifluoromethoxy) benzoate (1 g crude) as a pale yellow liquid.
  • 12
  • [ 886497-85-4 ]
  • (5-bromo-2-methylpyridin-3-yl)methanamine [ No CAS ]
  • N-((5-bromo-2-methylpyridin-3-yl)methyl)-2-fluoro-5-(trifluoromethoxy)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; 1A: N-((5-Bromo-2-methylpyridin-3-yl)methyl)-2-fluoro-5-(trifluoromethoxy)benzamide : A mixture of (5-bromo-2-methylpyridin-3-yl)methanamine (100 mg, 0.497 mmol), BOP (330 mg, 0.746 mmol) <strong>[886497-85-4]2-fluoro-5-(trifluoromethoxy)benzoic acid</strong> (123 mg, 0.547 mmol) and Hunig's Base (0.434 mL, 2.487 mmol) in DMF (3 mL) was stirred at rt ON. The reaction mixture was diluted to 75 mL with ethyl acetate, then washed 10% aqueous LiCl and brine. The organics were dried over anhydrous sodium sulfate, filtered and concentrated. The crude residue was purified by column chomatography on the Isco system (24 g, 0-100% EtO Ac/Hex) to afford N-((5-bromo-2-methylpyridin-3-yl)methyl)-2-fluoi-5-(trifluoromethoxy)benzamide (184 mg, 0.429 mmol, 86 % yield). MSESI m/z 407.0 (M+H)
  • 13
  • [ 886497-85-4 ]
  • (5-bromo-2-methylpyridin-3-yl)methanamine [ No CAS ]
  • N-[(5-{2-acetamidoimidazo[1,2-b]pyridazin-6-yl}-2-methylpyridin-3-yl)methyl]-2-fluoro-5-(trifluoromethoxy)benzamide [ No CAS ]
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