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Potassium Phosphate, Tribasic → HCID 89501030、化合物

HRID 1525368
ノート
印刷プレビュー

反応式

HRID 1525368 の反応式
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]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

9

反応物 4

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

生成物 1

HCID 89501030HCID 89501030、化合物収率 31%

試薬・触媒・溶媒 4

HCID 167845
palladium(II) acetate
触媒
HCID 962Water溶媒
HCID 1140Toluene溶媒
HCID 8857Ethyl Acetate溶媒

反応条件

温度
100 °C

実験手順

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.

後処理

  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

出典と根拠

ORDレコード
ord-4ae85f375e5d494488e9bfe590738f0f
出典データセット
uspto-grants-2015_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09079929B2

反応ノート

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このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート