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

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide → 7-(2,4-Dichlorophenylamino)-8-fluoro-4-methyl-cinnoline-6-carboxylic acid (2-vinyloxy-ethoxy)-amide

HRID 500564
노트
인쇄 미리보기

반응식

HRID 500564 반응식
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[NH:9][C:10]1[C:19]([F:20])=[C:18]2[C:13]([C:14]([CH3:21])=[CH:15][N:16]=[N:17]2)=[CH:12][C:11]=1[C:22](O)=[O:23].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.O.[CH:47]([O:49][CH2:50][CH2:51][O:52][NH2:53])=[CH2:48]>CN(C=O)C.CCOC(C)=O>[CH:47]([O:49][CH2:50][CH2:51][O:52][NH:53][C:22]([C:11]1[CH:12]=[C:13]2[C:18](=[C:19]([F:20])[C:10]=1[NH:9][C:3]1[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7][C:2]=1[Cl:1])[N:17]=[N:16][CH:15]=[C:14]2[CH3:21])=[O:23])=[CH2:48]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 27960291-Hydroxybenzotriazole hydrateHCID 21867017O-(2-(Vinyloxy)ethyl)hydroxylamineHCID 686378117-(2,4-Dichlorophenylamino)-8-fluoro-4-methyl-cinnoline-6-carboxylic acid

생성물 1

HCID 865986387-(2,4-Dichlorophenylamino)-8-fluoro-4-methyl-cinnoline-6-carboxylic acid (2-vinyloxy-ethoxy)-amide수율 39%

시약·촉매·용매 2

HCID 6228Dimethylformamide용매HCID 8857Ethyl Acetate용매

실험 절차

A mixture of 7-(2,4-dichlorophenylamino)-8-fluoro-4-methyl-cinnoline-6-carboxylic acid (31 mg, 0.086 mmol), EDCI (28 mg, 0.14 mmol), and HOBt-H2O (21 mg, 0.14 mmol) in DMF (1 mL) was stirred for 45 minutes at room temperature. O-(2-Vinyloxy-ethyl)-hydroxylamine (18 mg, 0.18 mmol) and TEA (0.030 mL, 0.21 mmol) were added. The resulting mixture was stirred for 16 hours at room temperature. The reaction mixture was diluted with EtOAc, and washed with saturated aqueous NH4Cl, brine, saturated aqueous NaHCO3, and brine. The organic layer was dried over MgSO4, filtered, and concentrated in vacuo to give the crude material which was purified by Biotage (1.5 to 3% MeOH in CH2Cl2) to afford 9 mg (39%) of 7-(2,4-dichlorophenylamino)-8-fluoro-4-methyl-cinnoline-6-carboxylic acid (2-vinyloxy-ethoxy)-amide. A mixture of the vinyl ether (9 mg, 0.020 mmol) and 1 N aqueous HCl (0.040 mL, 0.040 mmol) in EtOH (3 mL) was stirred for 1 hour at room temperature. The pH of the reaction mixture was adjusted to 6 to 7 with 2 N aqueous NaOH. The reaction mixture was diluted with EtOAc, and washed with water. The organic layer was dried over MgSO4, filtered, and concentrated in vacuo to give 7-(2,4-dichlorophenylamino)-8-fluoro-4-methyl-cinnoline-6-carboxylic acid (2-hydroxyethoxy)-amide (6 mg, 71%). MS APCI (+) m/z 425, 427 (M+, Cl pattern) detected; 1H NMR (400 MHz, CD3OD) δ 9.26 (s, 1H), 8.30 (s 1H), 7.48 (d, 1H), 7.22 (dd, 1H), 6.90 (dd, 1H), 4.08 (t, 2H), 3.99 (t, 2H), 2.80 (s, 3H).

후처리

  1. stirringThe resulting mixture was stirred for 16 hours at room temperature
  2. washwashed with saturated aqueous NH4Cl, brine, saturated aqueous NaHCO3, and brine
  3. dry with materialThe organic layer was dried over MgSO4
  4. filtrationfiltered
  5. concentrationconcentrated in vacuo
  6. customto give the crude material which
  7. customwas purified by Biotage (1.5 to 3% MeOH in CH2Cl2)

출처 및 근거

ORD 기록
ord-e8074d4624d24f6aa82a199d3d67edbe
출처 데이터셋
uspto-grants-2010_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07772234B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트