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Hydroxylamine → N'-hydroxy-3-(2-methylpropan-2-ylsulfinamido)-3,3-bis(3-(trifluoromethoxy)phenyl)propanamidine

HRID 238739
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HRID 238739 반응식
[C:1]([CH2:3][C:4]([NH:27][S@@:28]([C:30]([CH3:33])([CH3:32])[CH3:31])=[O:29])([C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([O:22]C(F)(F)F)[CH:17]=1)[C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][C:12]([F:15])([F:14])[F:13])[CH:6]=1)#[N:2].[NH2:34][OH:35].CO.C(O)([C:40]([F:43])([F:42])[F:41])=O>CCO.O>[OH:35][N:34]=[C:1]([NH2:2])[CH2:3][C:4]([NH:27][S:28]([C:30]([CH3:33])([CH3:32])[CH3:31])=[O:29])([C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([O:22][C:40]([F:41])([F:42])[F:43])[CH:17]=1)[C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][C:12]([F:13])([F:15])[F:14])[CH:6]=1
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참가 물질

7

반응물 4

HCID 787HydroxylamineHCID 887MethanolHCID 6422Trifluoroacetic acidHCID 59459074(R)-N-(2-cyano-1,1-bis(3-(trifluoromethoxy)phenyl)ethyl)-2-methylpropane-2-sulfinamide

생성물 1

HCID 86613042N'-hydroxy-3-(2-methylpropan-2-ylsulfinamido)-3,3-bis(3-(trifluoromethoxy)phenyl)propanamidine

시약·촉매·용매 2

HCID 702
Ethanol
용매
HCID 962Water용매2회

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온도
62.5 °C

실험 절차

(R)—N-(2-Cyano-1,1-bis(3-(trifluoromethoxy)phenyl)ethyl)-2-methylpropane-2-sulfinamide (140 mg, 0.28 mmol) was stirred in EtOH (3 mL) and NH2OH in H2O (3 mL) in a capped microwave tube. The mixture was heated in an oil bath at 60-65° C. for 2 h. LC-MS (ESI) 528.42 (M+H), retention time=3.46 min (10-90% MeOH in H2O with 0.1% TFA in a 4-min run). The cap was removed and the solvents were concentrated. The residue was dissolved in CH2Cl2, washed with H2O, dried over MgSO4, filtered, and concentrated to give crude N′-hydroxy-3-(2-methylpropan-2-ylsulfinamido)-3,3-bis(3-(trifluoromethoxy)phenyl)propanamidine. After drying under vacuum for 2 h, the residue was dissolved in CH2Cl2 (5 mL). Et3N (0.25 mL, mmol, eq) was added followed by the addition of Ac2O (0.1 mL). The resulting mixture was stirred at room temperature for 24 h. LC-MS (ESI) 570.49 (M+H), 592.49 (M+Na), retention time=3.92 min (10-90% MeOH in H2O with 0.1% TFA in a 4-min run). CH2Cl2 (5 mL) was added. The organic layer was washed with H2O, dried over MgSO4, filtered, and concentrated to dryness to give colorless film (0.255 g). This residue was dissolved in HOAc (5 mL) and was heated at 90° C. for 4 h. After cooling, H2O was added. The mixture was extracted with CH2Cl2 (2×) and the combined organic portion washed with sat'd NaHCO3 (2×), H2O and brine, dried over MgSO4, filtered and concentrated. The residue was purified by flash chromatography (silica gel, EtOAc/Hexanes=0 to 100%) to give 2-methyl-N-(2-(3-methylisoxazol-5-yl)-1,1-bis(3-(trifluoromethoxy)phenyl)ethyl)propane-2-sulfinamide as colorless oil (52 mg, total yield for 3 steps: 41%). LC-MS (ESI) 441.29 (M-NH2), retention time=3.14 min (10-90% MeOH in H2O with 0.1% TFA in a 4-min run); 1H NMR (400 MHz, CDCl3) δ ppm 7.26-7.19 (m, 5H), 7.00 (m, 3H), 3.57 (s, 2H), 2.39 (s, 3H).

후처리

  1. customThe cap was removed
  2. concentrationthe solvents were concentrated
  3. dissolutionThe residue was dissolved in CH2Cl2
  4. washwashed with H2O
  5. dry with materialdried over MgSO4
  6. filtrationfiltered
  7. concentrationconcentrated

출처 및 근거

ORD 기록
ord-5511ae97af4f455f89cdd67d97766810
출처 데이터셋
uspto-grants-2014_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08642576B2

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