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Acetic Acid → HCID 68650472, 화합물

HRID 646723
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HRID 646723 반응식
[F:1][C:2]1[CH:3]=[C:4]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH:5]=[CH:6][C:7]=1[CH:8]=O.[NH2:16][C:17]1[C:18]([C:31]([NH:33][CH3:34])=[O:32])=[N:19][C:20]([C:23]2[CH:28]=[CH:27][CH:26]=[C:25]([CH2:29][NH2:30])[CH:24]=2)=[CH:21][N:22]=1.CC(O)=O.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].C([O-])(O)=O.[Na+]>C1COCC1>[NH2:16][C:17]1[C:18]([C:31]([NH:33][CH3:34])=[O:32])=[N:19][C:20]([C:23]2[CH:28]=[CH:27][CH:26]=[C:25]([CH2:29][NH:30][CH2:8][C:7]3[CH:6]=[CH:5][C:4]([C:10]4[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=4)=[CH:3][C:2]=3[F:1])[CH:24]=2)=[CH:21][N:22]=1
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참가 물질

7

반응물 5

HCID 176Acetic AcidHCID 516892Sodium BicarbonateHCID 5049666Sodium triacetoxyborohydrideHCID 167685272-Fluoro-4-phenylbenzaldehydeHCID 58710591HCID 58710591, 화합물

생성물 1

HCID 68650472HCID 68650472, 화합물수율 20.2%

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매

실험 절차

A solution of 3-fluorobiphenyl-4-carbaldehyde (0.030 g, 0.15 mmol), 3-amino-6-[3-(aminomethyl)phenyl]-N-methylpyrazine-2-carboxamide (0.038 g, 0.15 mmol), glacial AcOH (0.010 mmol, 0.15 mmol) and NaBH(OAc)3 (0.047 g, 0.22 mmol) in THF (0.6 mL) was stirred at r.t. for 12 h. Saturated NaHCO3 (aq) was added (25 mL) and the aqueous layer was extracted with EtOAc (2×25 mL). The combined organic layers were dried (Na2SO4), filtered and concentrated in vacuo. The crude mixture was purified via HPLC (reverse-phase, CH3CN/H2O with 0.1% TFA). Upon removal of CH3CN/H2O, the product was taken up in MeOH and treated with Bio-Rad AG 1-X8 resin (hydroxide form) until pH 8. The product was filtered and concentrated in vacuo, to provide 13.4 mg (20% yield) of 3-amino-6-[3-({[(3-fluorobiphenyl4-yl)methyl]amino}methyl)phenyl]-N-methylpyrazine-2-carboxamide: 1H NMR (400 MHz, d6-DMSO): 8.84 (s, 1H), 8.79 (d, 1H), 8.09 (bs, 1H), 8.05 (m, 1H), 7.70 (m, 2H), 7.61 (t, 1H), 7.36-7.53 (m, 8H), 3.80 (d, 4H), 2.86 (d, 3H); MS (EI) for C26H24N5OF: 442 (MH+).

후처리

  1. extractionthe aqueous layer was extracted with EtOAc (2×25 mL)
  2. dry with materialThe combined organic layers were dried (Na2SO4)
  3. filtrationfiltered
  4. concentrationconcentrated in vacuo
  5. customThe crude mixture was purified via HPLC (reverse-phase, CH3CN/H2O with 0.1% TFA)
  6. customUpon removal of CH3CN/H2O
  7. additiontreated with Bio-Rad AG
  8. filtrationThe product was filtered
  9. concentrationconcentrated in vacuo

출처 및 근거

ORD 기록
ord-5ff00351419448cfb3141c839d58a48d
출처 데이터셋
uspto-grants-2010_04
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07704995B2

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