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

Triethylamine → n-[7-(1,1-Difluoro-ethyl)-6-(2-methyl-2h-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide

HRID 1894116
노트
인쇄 미리보기

반응식

HRID 1894116 반응식
CO[C:3](=[O:21])[C:4]1[CH:9]=[C:8]([C:10]2[N:11]([CH3:15])[N:12]=[CH:13][CH:14]=2)[C:7]([C:16]([F:19])([F:18])[CH3:17])=[CH:6][C:5]=1[NH2:20].CC[N:24]([CH2:27]C)CC.[CH3:29][S:30]([NH:33]N)(=[O:32])=[O:31].[OH-:35].[Na+]>C(Cl)Cl>[F:19][C:16]([C:7]1[CH:6]=[C:5]2[C:4]([C:3](=[O:21])[N:24]([NH:33][S:30]([CH3:29])(=[O:32])=[O:31])[C:27](=[O:35])[NH:20]2)=[CH:9][C:8]=1[C:10]1[N:11]([CH3:15])[N:12]=[CH:13][CH:14]=1)([F:18])[CH3:17]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 4

HCID 8471TriethylamineHCID 14798Sodium HydroxideHCID 269268MethanesulfonohydrazideHCID 591644402-amino-4-(1,1-difluoro-ethyl)-5-(2-methyl-2H-pyrazol-3-yl)-benzoic acid methyl ester

생성물 1

HCID 50913471n-[7-(1,1-Difluoro-ethyl)-6-(2-methyl-2h-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide수율 82.5%

시약·촉매·용매

1
HCID 6344Dichloromethane용매

실험 절차

To a solution of 2-amino-4-(1,1-difluoro-ethyl)-5-(2-methyl-2H-pyrazol-3-yl)-benzoic acid methyl ester (430 mg, 1.43 mmol) in DCM (33 mL) were added Et3N (0.820 mL, 5.82 mmol) and then (CCl3O)2CO (353 mg, 1.16 mmol). The resulting mixture was stirred at r.t. for 3 h. The solvent was removed in vacuo and the residue was solubilised in THF (33 mL). CH3SO2NHNH2 (213 mg, 1.90 mmol) was added and the mixture was stirred at r.t for 2 h. Aq NaOH (1N, 1.9 mL, 1.9 mmol) was then added and the mixture was stirred at r.t. for 1 h. The solvent was removed in vacuo and water was added. The pH was adjusted to 3-4 by addition of 2N aq HCl. The aqueous phase was extracted with EtOAc (2×). The organic phases were combined, washed with brine, dried (Na2SO4) and concentrated in vacuo to afford a crude solid. The crude product was purified by flash chromatography (silica gel, EtOAc/hexanes to EtOAc/MeOH (1:1 to 8:2)) to give N-[7-(1,1-difluoro-ethyl)-6-(2-methyl-2H-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide as a yellow solid (470 mg, 1.18 mmol, 80%) ES-MS: m/z 400.4 [M+H]+, rt 5.52 min. 1H-NMR (CDCl3, 300 MHz) 9.23 (br s, 1H); 8.06 (s, 1H); 7.90 (br s, 1H); 7.55 (d, J=2.05 Hz, 1H); 7.48 (s, 2H); 7.45 (s, 1H); 6.26 (d, J=1.8 Hz, 1H); 3.64 (s, 3H); 3.36 (s, 1H); 1.70 (t, J=18.7 Hz, 3H).

후처리

  1. customThe solvent was removed in vacuo
  2. stirringthe mixture was stirred at r.t for 2 h
  3. stirringthe mixture was stirred at r.t. for 1 h
  4. customThe solvent was removed in vacuo and water
  5. additionwas added
  6. additionThe pH was adjusted to 3-4 by addition of 2N aq HCl
  7. extractionThe aqueous phase was extracted with EtOAc (2×)
  8. washwashed with brine
  9. dry with materialdried (Na2SO4)
  10. concentrationconcentrated in vacuo
  11. customto afford a crude solid
  12. customThe crude product was purified by flash chromatography (silica gel, EtOAc/hexanes to EtOAc/MeOH (1:1 to 8:2))

출처 및 근거

ORD 기록
ord-42db452eafd34136a8506a597fa5c5f4
출처 데이터셋
uspto-grants-2013_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08513268B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트