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[ CAS No. 1246765-34-3 ] {[proInfo.proName]}

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Chemical Structure| 1246765-34-3
Chemical Structure| 1246765-34-3
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CAS No. :1246765-34-3 MDL No. :
Formula : C9H9BrO4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 293.13 Pubchem ID :-
Synonyms :

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* 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.

  • Downstream synthetic route of [ 1246765-34-3 ]

[ 1246765-34-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 929000-14-6 ]
  • [ 1246765-34-3 ]
YieldReaction ConditionsOperation in experiment
84% With Oxone In methanol; water at 0 - 50℃; for 16h; 2.3 Step 3: Methyl 5-bromo-2-(methylsulfonyl)benzoate (Intermediate 204) A solution of oxone (40.8 g, 268 mmol, 5.0 eq.) in DMW (280 mL) was added to stirred a solution of methyl 5-bromo-2-(methylthio)benzoate (203) (14.0 g, 53.6 mmol, 1.0 eq.) in methanol (350 mL) at 0° C. The reaction mixture was stirred at 50° C. for 16 h. The progress of the reaction was monitored by TLC (30% EtOAc in n-hexane) to ensure completion of the reaction. The product was extracted with EtOAc (4*500 mL). The combined organic extract was washed with brine (2*300 mL), dried over sodium sulfate and concentrated under vacuum to get crude. The crude product was purified by column chromatography on silica gel (230-400 mesh size) and gradient solvent (5-20% EtOAc in n-hexane) to afford intermediate 204 (13.2 g, 84.0%) as an off-white solid. 1H NMR (300 MHz, DMSO): δ 8.08-7.98 ppm (m, 2H), 7.93 ppm (dd, J=7.9, 0.9 Hz, 1H), 3.87 ppm (s, 3H), 3.44-3.35 ppm (m, 3H). MS (ESI): m/z 292.8 (M-1).
51.4% With Oxone In methanol; water at 0 - 20℃; for 16h; 20.1 Preparation 20: methyl 2-(methylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)benzoate; Step 1 : methyl 5-bromo-2-(methylsulfonyl)benzoate; Methyl 5-bromo-2-(methylthio)benzoate (1.44g, 5.53mmol) was dissolved in methanol (50 mL) cooled to 00C. To this was added a mixture of potassium peroxymonosulfate (10.4g, 16.6mmol) in water (50 mL). The reaction was warmed up to room temperature over 16 h. The mixture was poured into ethyl acetate and the layers were separated. The organic layer was dried over magnesium sulfate then concentrated to obtain the title compound (2.5 g, 51.4%) as a solid. 1 H NMR (500 MHz, DMSO-d6) δ ppm 3.36 (3 H, s), 3.87 (3 H, s), 7.93 (1 H, d, J=8.3 Hz), 8.05 (1 H, m), 8.03 (1 H, t, J=2.2 Hz).
Reference： [1]Current Patent Assignee: MOLECULAR SKIN THERAPEUTICS - US2021/101911, 2021, A1 Location in patent: Paragraph 0141; 0176-0177; 0182-0183
[2]Current Patent Assignee: PFIZER INC - WO2010/116282, 2010, A1 Location in patent: Page/Page column 59

Tags: 1246765-34-3; Methyl 5-bromo-2-(methylsulfonyl)benzoate;

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