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

Triethylamine → 3-Fluoro-7-[4-(4-naphthalen-1-yl-piperazin-1-yl)-butoxy]-1h-[1,8]naphthyridin-2-one

HRID 1373596
노트
인쇄 미리보기

반응식

HRID 1373596 반응식
CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.[F:23][C:24]1[C:25](=[O:40])[NH:26][C:27]2[C:32]([CH:33]=1)=[CH:31][CH:30]=[C:29]([O:34][CH2:35][CH2:36][CH2:37][CH2:38]O)[N:28]=2.[O-]S([O-])(=S)=O.[Na+].[Na+].Cl.[C:49]1([N:59]2[CH2:64][CH2:63][NH:62][CH2:61][CH2:60]2)[C:58]2[C:53](=[CH:54][CH:55]=[CH:56][CH:57]=2)[CH:52]=[CH:51][CH:50]=1.CCN(CC)CC.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+]>C(Cl)Cl.C1COCC1.CCOCC.ClCCCl.CS(C)=O>[F:23][C:24]1[C:25](=[O:40])[NH:26][C:27]2[C:32]([CH:33]=1)=[CH:31][CH:30]=[C:29]([O:34][CH2:35][CH2:36][CH2:37][CH2:38][N:62]1[CH2:61][CH2:60][N:59]([C:49]3[C:58]4[C:53](=[CH:54][CH:55]=[CH:56][CH:57]=4)[CH:52]=[CH:51][CH:50]=3)[CH2:64][CH2:63]1)[N:28]=2
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

12

반응물 6

HCID 8471TriethylamineHCID 24477Sodium ThiosulfateHCID 159087TriacetoxyperiodinaneHCID 27373911-(1-Naphthyl)piperazine hydrochlorideHCID 5049666Sodium triacetoxyborohydrideHCID 210733033-Fluoro-7-(4-hydroxy-butoxy)-1h-[1,8]naphthyridin-2-one

생성물 1

HCID 21073302
3-Fluoro-7-[4-(4-naphthalen-1-yl-piperazin-1-yl)-butoxy]-1h-[1,8]naphthyridin-2-one
수율 64.2%

시약·촉매·용매 5

HCID 111,2-Dichloroethane용매HCID 679Dimethyl Sulfoxide용매HCID 3283Diethyl Ether용매HCID 6344Dichloromethane용매HCID 8028Tetrahydrofuran용매

실험 절차

To a suspension of Dess-Martin periodinane (0.79 g, 1.86 mmol, 1.2 eq) in CH2Cl2 (20 mL) was added a solution of 3-fluoro-7-(4-hydroxy-butoxy)-1H-[1,8]naphthyridin-2-one (0.39 g, 1.5 mmol) in THF (6 mL)/DMSO (2 mL). The mixture was stirred at room temperature for 1.5 h. The reaction mixture was diluted with Et2O (100 mL) and quenched with aqueous NaHCO3 (20 mL) containing Na2S2O3 (1.66 g, 10.5 mmol, 7 eq). After extraction with Et2O (3×40 mL), the combined organic layer was washed with brine (20 mL), dried over Na2SO4 and concentrated to give the crude aldehyde as a pale yellow solid. To a solution of the aldehyde in 1,2-dichloroethane (20 mL) was added 1-naphthalen-1-yl-piperazine monohydrochloride (0.522 g, 2.1 mmol, 1.4 eq), Et3N (0.38 mL, 2.85 mmol, 1.9 eq) and NaBH(OAc)3 (0.445 g, 2.1 mmol, 1.4 eq). The mixture was stirred at room temperature for 1 h and quenched with water and saturated NaHCO3. After extraction with CH2Cl2 (3×50 mL), the combined organic layer was dried over Na2SO4 and concentrated. The residue was purified by column chromatography (3% MeOH/CH2Cl2) to give the title compound (430 mg, 62% in two steps). 1H NMR (400 MHz, δ ppm): 12.60 (br s, 1H), 8.10 (d, J=6.0 Hz, 1H), 8.00 (d, J=7.2 Hz, 1H), 7.85 (m, 2H), 7.60 (d, J=6.0 Hz, 1H), 7.50 (m, 2H), 7.40 (d, J=6.0 Hz, 1H), 7.10 (d, J=6.0 Hz, 1H), 6.75 (d, J=7.0 Hz, 1H), 4.35 (t, J=4.0 Hz, 2H), 3.00 (br s, 4H), 2.60 (br s, 4H), 2.40 (t, J=3.8 Hz, 2H), 1.80 (m, 2H), 1.60 (m, 2H); 19F NMR: −140 ppm; MS: 447 (M+H)+ (Exact Mass: 446.21).

후처리

  1. customquenched with aqueous NaHCO3 (20 mL)
  2. extractionAfter extraction with Et2O (3×40 mL)
  3. washthe combined organic layer was washed with brine (20 mL)
  4. dry with materialdried over Na2SO4
  5. concentrationconcentrated
  6. customto give the crude aldehyde as a pale yellow solid
  7. stirringThe mixture was stirred at room temperature for 1 h
  8. customquenched with water and saturated NaHCO3
  9. extractionAfter extraction with CH2Cl2 (3×50 mL)
  10. dry with materialthe combined organic layer was dried over Na2SO4
  11. concentrationconcentrated
  12. customThe residue was purified by column chromatography (3% MeOH/CH2Cl2)

출처 및 근거

ORD 기록
ord-861c51b4f18f4e06bade8f18e621456e
출처 데이터셋
uspto-grants-2007_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07160888B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트