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Trifluoromethanesulfonic acid → 1-(4-bromo-5-fluoro-2-(pyrrolidin-3-yloxy)phenyl)-N-(isoxazol-3-yl)-2-oxo-1,2-dihydroquinoline-6-sulfonamide

HRID 1504516
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HRID 1504516 반응식
[Br:1][C:2]1[C:3]([F:50])=[CH:4][C:5]([N:21]2[C:30]3[C:25](=[CH:26][C:27]([S:31](=[O:48])(=[O:47])[N:32]([C:42]4[CH:46]=[CH:45][O:44][N:43]=4)CC4C=CC(OC)=CC=4)=[CH:28][CH:29]=3)[CH:24]=[CH:23][C:22]2=[O:49])=[C:6]([CH:20]=1)[O:7][CH:8]1[CH2:12][CH2:11][N:10](C(OC(C)(C)C)=O)[CH2:9]1.FC(F)(F)S(O)(=O)=O>C(Cl)Cl>[Br:1][C:2]1[C:3]([F:50])=[CH:4][C:5]([N:21]2[C:30]3[C:25](=[CH:26][C:27]([S:31]([NH:32][C:42]4[CH:46]=[CH:45][O:44][N:43]=4)(=[O:47])=[O:48])=[CH:28][CH:29]=3)[CH:24]=[CH:23][C:22]2=[O:49])=[C:6]([O:7][CH:8]2[CH2:12][CH2:11][NH:10][CH2:9]2)[CH:20]=1
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참가 물질

4

반응물 2

HCID 62406Trifluoromethanesulfonic acid3회HCID 117737147Tert-butyl 3-(5-bromo-4-fluoro-2-(6-(N-(isoxazol-3-yl)-N-(4-methoxybenzyl)sulfamoyl)-2-oxoquinolin-1(2H)-yl)phenoxy)pyrrolidine-1-carboxylate

생성물 1

HCID 1177368361-(4-bromo-5-fluoro-2-(pyrrolidin-3-yloxy)phenyl)-N-(isoxazol-3-yl)-2-oxo-1,2-dihydroquinoline-6-sulfonamide수율 10.3%

시약·촉매·용매 1

HCID 6344Dichloromethane
용매

실험 절차

To a solution of tert-butyl 3-(5-bromo-4-fluoro-2-(6-(N-(isoxazol-3-yl)-N-(4-methoxybenzyl)sulfamoyl)-2-oxoquinolin-1(2H)-yl)phenoxy)pyrrolidine-1-carboxy late (74.7 mg, 0.097 mmol) in DCM (970 μl) at RT was added trifluoromethanesulfonic acid (25.8 μl, 0.291 mmol). The resulting solution was stirred overnight. LCMS indicated that the reaction was not complete. 0.012 mL of triflic acid was added and the solution stirred 16 hr. LCMS indicated that product was generated but there was a significant amount of PMB protected material. Another equivalent of triflic acid was added and the resulting solution was stirred for 48 hr. The reaction mixture was concentrated by sending a stream of N2 gas into the uncapped reaction vial. The residue was then dissolved in 1 ml of DMSO and 0.050 mL of saturated NaHCO3 was added and the mixture stirred for 5 minutes. The solution was then passed through a 0.20 micron filter. An additional 0.5 ml was used to sinse the reaction vial and the solution was passed through the same filter. The DMSO solution was purified by reverse-phase HPLC (Waters XBridge Prep Shield RP18 10 μm OBD 19×100 mm) gradient, 5 to 30% MeCN in water (containing 0.1% ammonium hydroxide as an additive), flow rate 40 mL/min to yield 1-(4-bromo-5-fluoro-2-(pyrrolidin-3-yloxy)phenyl)-N-(isoxazol-3-yl)-2-oxo-1,2-dihydroquinoline-6-sulfonamide (5.5 mgs, 10% yield for two steps). 1H NMR (500 MHz, DMSO-d6) δ=ppm 1.22-1.36 (m, 1 H) 1.82-2.01 (m, 2 H) 2.61-2.81 (m, 1 H) 2.84-3.06 (m, 2 H) 3.30 (br. s., 7 H) 5.13 (br. s., 1 H) 6.09 (d, J=11.67 Hz, 1 H) 6.61-6.71 (m, 2 H) 7.60 (t, J=8.19 Hz, 1 H) 7.71 (t, J=8.01 Hz, 1 H) 7.78 (t, J=7.13 Hz, 1 H) 8.07-8.18 (m, 3H). m/z (ESI) 548.8.

후처리

  1. stirringthe solution stirred 16 hr
  2. stirringthe resulting solution was stirred for 48 hr
  3. concentrationThe reaction mixture was concentrated
  4. dissolutionThe residue was then dissolved in 1 ml of DMSO
  5. addition0.050 mL of saturated NaHCO3 was added
  6. stirringthe mixture stirred for 5 minutes
  7. filtrationfilter
  8. customThe DMSO solution was purified by reverse-phase HPLC (Waters XBridge Prep Shield RP18 10 μm OBD 19×100 mm) gradient, 5 to 30% MeCN in water (
  9. additioncontaining 0.1% ammonium hydroxide as an additive), flow rate 40 mL/min

출처 및 근거

ORD 기록
ord-6ffc424ce08049e69eec0dc0e19ba685
출처 데이터셋
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09212182B2

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