홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Potassium Phosphate, Tribasic → 2-Methyl-3-oxo-8-phenyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbaldehyde

HRID 1184479
노트
인쇄 미리보기

반응식

HRID 1184479 반응식
P([O-])([O-])([O-])=O.[K+].[K+].[K+].[C:9]1([B-](F)(F)F)[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.[K+].Cl[C:21]1[C:26]2[O:27][CH:28]([CH3:32])[C:29](=[O:31])[NH:30][C:25]=2[CH:24]=[C:23]([CH:33]=[O:34])[CH:22]=1.C1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC(C)C)=CC=CC=2OC(C)C)CCCCC1>C1(C)C=CC=CC=1.O>[CH3:32][CH:28]1[O:27][C:26]2[C:21]([C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=3)=[CH:22][C:23]([CH:33]=[O:34])=[CH:24][C:25]=2[NH:30][C:29]1=[O:31]
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 62657Potassium Phosphate, TribasicHCID 162179852-Dicyclohexylphosphino-2',6'-diisopropoxybiphenylHCID 23675248Potassium phenyltrifluoroborateHCID 866642218-Chloro-2-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbaldehyde

생성물 1

HCID 866642222-Methyl-3-oxo-8-phenyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbaldehyde수율 19.4%

시약·촉매·용매 2

HCID 962Water용매2회HCID 1140Toluene용매

반응 조건

온도
115 °C

실험 절차

To a solution of potassium phosphate, tribasic (0.564 g, 2.66 mmol), potassium phenyltrifluoroborate (0.245 g, 1.330 mmol), and 8-chloro-2-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbaldehyde 15 (0.2 g, 0.886 mmol) in toluene (Ratio: 4.00, 16 mL) and water (Ratio: 1.000, 4.0 mL) was added PdOAc2 (0.015 g, 0.066 mmol) and dicyclohexyl(2′,6′-diisopropoxybiphenyl-2-yl)phosphine (0.062 g, 0.133 mmol) at 23° C. The reaction was stirred at 115° C. for 42 hr. The reaction mixture was poured into water (2 mL) and extracted with Et2O (3×5 mL). The organic layer was dried over Na2SO4, filtered, and the organic phase stripped to dryness via rotary evaporation. The resulting crude material was purified via medium pressure chromatography using a gradient eluant of CH2Cl2/MeOH. The appropriate fractions were combined and concentrated via rotary evaporation. The impure material was reconstituted in DMSO (1.0 mL) and purified via preparative mass trigger LCMS using a gradient eluant of 45-70% ACN:0.05% TFA (aq). The early fractions were combined and the solvent was removed via rotary evaporation. The purified product was dried in vacuo to provide the title compound as an off-white solid (0.0459 g, 0.172 mmol, 19.37% yield). 1H NMR (400 MHz, DMSO-d6) δ ppm 1.44 (d, J=6.82 Hz, 3H) 4.85-4.92 (m, 1H) 7.38-7.43 (m, 2H) 7.46-7.51 (m, 2H) 7.57-7.62 (m, 2H) 7.64 (d, J=2.02 Hz, 1H) 9.91 (s, 1H) 11.04 (s, 1H). ESI-MS: m/z 268.1 (M+H)+.

후처리

  1. customat 23° C
  2. extractionextracted with Et2O (3×5 mL)
  3. dry with materialThe organic layer was dried over Na2SO4
  4. filtrationfiltered
  5. customthe organic phase stripped to dryness via rotary evaporation
  6. customThe resulting crude material was purified via medium pressure chromatography
  7. concentrationconcentrated via rotary evaporation
  8. custompurified via preparative mass trigger LCMS
  9. customthe solvent was removed via rotary evaporation
  10. customThe purified product was dried in vacuo

출처 및 근거

ORD 기록
ord-caba84948af24a6b826909f8adf1b6de
출처 데이터셋
uspto-grants-2014_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08669249B2

반응 노트

불러오는 중…

이 페이지에서참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트