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

Acetyl bromide → (R)-1-[3-(4-Chloro-3-methyl-phenyl)-1-oxiranylmethyl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone

HRID 967364
노트
인쇄 미리보기

반응식

HRID 967364 반응식
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:12]3[CH2:13][N:14]([C:17](=[O:19])[CH3:18])[CH2:15][CH2:16][C:11]=3[N:10]([CH2:20][C@@H:21]([OH:24])[CH2:22]O)[N:9]=2)=[CH:4][C:3]=1[CH3:25].C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.C(Br)(C)=O.C([O-])([O-])=O.[K+].[K+]>CC(OC)(OC)OC.CO>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:12]3[CH2:13][N:14]([C:17](=[O:19])[CH3:18])[CH2:15][CH2:16][C:11]=3[N:10]([CH2:20][C@@H:21]3[CH2:22][O:24]3)[N:9]=2)=[CH:4][C:3]=1[CH3:25]
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 10482Acetyl bromideHCID 11430Potassium CarbonateHCID 466102Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)HCID 69158619(r)-1-[3-(4-Chloro-3-methyl-phenyl)-1-(2,3-dihydroxy-propyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone

생성물 1

HCID 86585175(R)-1-[3-(4-Chloro-3-methyl-phenyl)-1-oxiranylmethyl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
수율 37.1%

시약·촉매·용매 2

HCID 887Methanol용매HCID 15050Trimethyl orthoacetate용매

반응 조건

온도
0 °C

실험 절차

(R)-1-[3-(4-Chloro-3-methyl-phenyl)-1-(2,3-dihydroxy-propyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone (452 mg, 1.24 mmol) and pyridinium p-toluenesulfonate (85 mg) were combined in MeC(OMe)3 (50 mL) and briefly sonicated. The mixture was stirred for 17 h, concentrated, and the residue dissolved in CH2Cl2 (8 mL). The solution was cooled to 0° C. and treated with AcBr (0.15 mL, 2.0 mmol). After 5 h the mixture was partitioned between EtOAc (300 mL) and saturated aqueous NaHCO3 (75 mL). The EtOAc layer was washed with H2O (75 mL) and brine (75 mL), dried over Na2SO4 and concentrated. The residue was combined with K2CO3 (243 mg, 1.84 mmol) in MeOH (50 mL) and stirred for 3 h then worked up as described above. Purification by column chromatography (silica, 10-40% acetone/CH2Cl2) gave 159 mg (37%) of the title compound. Chiral HPLC (Daicel OD, 0.5% Et2NH/MeOH) analysis indicated >95% optical purity. HPLC (reverse phase conditions), tR=4.97 min. MS (electrospray): exact mass calculated for C18H20ClN3O2 [M++Na], 368.11. m/z found 368.05. 1H NMR (CDCl3, 400 MHz, a mixture of amide rotamers): 7.54 (br d, J=6.3 Hz, 2H), 7.41-7.35 (m, 3H), 7.29 (dd, J=8.2, 1.9 Hz, 1H), 4.81 and 4.74 (A and B of AB quartet, Jab=15.7 Hz, 2H), 4.60 (s, 2H), 4.48 (dd, J=15.2, 2.4 Hz, 1H), 4.42 (dd, J=15.4, 2.8 Hz, 1H), 4.13 (t, J=4.7 Hz, 1H), 4.09 (dd, J=4.6 Hz, 1H), 3.93 (m, 2H), 3.74 (t, J=5.8 Hz, 1H), 3.73 (t, J=5.8 Hz, 1H), 3.34 (m, 2H), 2.85-2.75 (m, 6H), 2.53 (dd, J=4.6, 2.5 Hz, 1H), 2.48 (dd, J=4.6, 2.6 Hz, 1H), 2.43 (s, 3H), 2.41 (s, 3H), 2.20 (s, 3H), 2.15 (s, 3H).

후처리

  1. custombriefly sonicated
  2. concentrationconcentrated
  3. dissolutionthe residue dissolved in CH2Cl2 (8 mL)
  4. customAfter 5 h the mixture was partitioned between EtOAc (300 mL) and saturated aqueous NaHCO3 (75 mL)
  5. washThe EtOAc layer was washed with H2O (75 mL) and brine (75 mL)
  6. dry with materialdried over Na2SO4
  7. concentrationconcentrated
  8. stirringstirred for 3 h
  9. customPurification by column chromatography (silica, 10-40% acetone/CH2Cl2)

출처 및 근거

ORD 기록
ord-cbad099625a54a6d910a948ca5ec410d
출처 데이터셋
uspto-grants-2005_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US06953793B2

반응 노트

불러오는 중…

이 페이지에서참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트