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Potassium Phosphate, Tribasic → HCID 89501030, 화합물

HRID 1525368
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HRID 1525368 반응식
Br[C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH2:4][CH2:5][N:6]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:7]2.[CH3:19][O:20][C:21]([NH:23][C:24]1[CH:29]=[CH:28][C:27](B(O)O)=[CH:26][CH:25]=1)=[O:22].[O-]P([O-])([O-])=O.[K+].[K+].[K+].C1(P(C2CCCCC2)C2CCCCC2)CCCCC1>CCOC(C)=O.CC([O-])=O.CC([O-])=O.[Pd+2].O.C1(C)C=CC=CC=1>[CH3:19][O:20][C:21]([NH:23][C:24]1[CH:29]=[CH:28][C:27]([C:2]2[CH:11]=[CH:10][CH:9]=[C:8]3[C:3]=2[CH2:4][CH2:5][N:6]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:7]3)=[CH:26][CH:25]=1)=[O:22]
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참가 물질

9

반응물 4

HCID 62657Potassium Phosphate, TribasicHCID 75806TricyclohexylphosphineHCID 27734944-(Methoxycarbonylamino)phenylboronic acidHCID 18315369tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

생성물 1

HCID 89501030HCID 89501030, 화합물수율 31%

시약·촉매·용매 4

HCID 167845
palladium(II) acetate
촉매
HCID 962Water용매
HCID 1140Toluene용매
HCID 8857Ethyl Acetate용매

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온도
100 °C

실험 절차

tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate (0.20 g, 0.64 mmol), 4-(methoxycarbonylamino)phenylboronic acid (0.125 g, 0.641 mmol), potassium phosphate tribasic (0.476 g, 2.24 mmol) and tricyclohexylphosphine (0.018 g, 0.064 mmol) were placed in a pressure vial containing toluene (10 mL) and H2O (1.0 mL) which had been degassed with argon for 15 minutes. Pd(OAc)2 (7.19 mg, 0.032 mmol) was added, the vial was sealed, and heated at 100° C. for 12 h. After cooling to rt, the reaction mixture was diluted with EtOAc (50 mL), and filtered through a plug of celite. The filtrate was washed with H2O (50 mL). The aqueous phase was extracted with EtOAc (3×25 mL). Combined organic extract was washed with brine, dried (Na2SO4), filtered, and concentrated. Purification by silica gel chromatography gave tert-butyl 5-(4-(methoxycarbonylamino)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate as a colorless oil (75 mg, 31%). This material was treated with 50% TFA/DCM for 48 h and then concentrated. The resulting oil was dissolved in EtOAc and neutralized with saturated NaHCO3. The organic layer was washed with H2O, brine, dried over Na2SO4, filtered, and concentrated. The residue was oxidized as in Example 8B and then carried onto an Ugi reaction with Intermediate 2 and Intermediate 6 in a similar manner as Example 8 followed by TFA deprotection. Purification by reverse phase HPLC and freeze-drying afforded Example 39 (8 mg, 1.75%) as a white solid. 1H NMR (500 MHz, DMSO-d6) δ 12.70 (1H, br.s.), 10.81 (1H, s), 9.86 (1H, s), 9.76 (1H, s), 8.38 (1H, d, J=2.21 Hz), 7.88 (2H, d, J=8.83 Hz), 7.68-7.79 (4H, m), 7.63 (1H, d, J=7.57 Hz), 7.49-7.58 (3H, m), 7.33 (1H, t, J=7.72 Hz), 7.26-7.31 (2H, m), 7.22 (1H, d, J=7.57 Hz), 6.96 (1H, d, J=15.45 Hz), 5.88 (1H, s), 4.22-4.30 (1H, m), 3.72-3.80 (1H, m), 3.03-3.12 (1H, m), 2.86-2.94 (1H, m) ppm. MS (ESI) m/z: 678.0 (M+H)+. Analytical HPLC: RT=6.76 min.

후처리

  1. customhad been degassed with argon for 15 minutes
  2. customthe vial was sealed
  3. temperatureAfter cooling to rt
  4. filtrationfiltered through a plug of celite
  5. washThe filtrate was washed with H2O (50 mL)
  6. extractionThe aqueous phase was extracted with EtOAc (3×25 mL)
  7. extractionCombined organic extract
  8. washwas washed with brine
  9. dry with materialdried (Na2SO4)
  10. filtrationfiltered
  11. concentrationconcentrated
  12. customPurification by silica gel chromatography

출처 및 근거

ORD 기록
ord-4ae85f375e5d494488e9bfe590738f0f
출처 데이터셋
uspto-grants-2015_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09079929B2

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