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Water → HCID 11574295, 화합물

HRID 1170500
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HRID 1170500 반응식
CC1C=CC(S(O)(=O)=O)=CC=1.[N:12]1([C:17]2[N:21]=[C:20]([C:22](=O)[CH3:23])[S:19][N:18]=2)[CH:16]=[CH:15][N:14]=[CH:13]1.C(OC(=O)[N:31]([CH2:42][CH2:43][NH2:44])[CH2:32][C:33]1[CH:41]=[CH:40][C:36]2[O:37][CH2:38][O:39][C:35]=2[CH:34]=1)(C)(C)C.O>O1CCOCC1.C(O)(C(F)(F)F)=O.C(Cl)Cl.CCOC(C)=O>[O:37]1[C:36]2[CH:40]=[CH:41][C:33]([CH2:32][NH:31][CH2:42][CH2:43][NH:44][CH:22]([C:20]3[S:19][N:18]=[C:17]([N:12]4[CH:16]=[CH:15][N:14]=[CH:13]4)[N:21]=3)[CH3:23])=[CH:34][C:35]=2[O:39][CH2:38]1
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 4

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 58654355HCID 58654355, 화합물HCID 68695742HCID 68695742, 화합물

생성물 1

HCID 11574295HCID 11574295, 화합물수율 7%

시약·촉매·용매 3

HCID 8857Ethyl Acetate용매
HCID 31275
1,4-Dioxane
용매
HCID 21863450Trifluoroacetic acid methylene chloride용매

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온도
67.5 °C

실험 절차

A catalytic amount of TsOH (20 mg) was added to a solution of 1-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-ethanone obtained from Step 1 (233 mg, 1.20 mmol) and (2-amino-ethyl)-benzo[1,3]dioxol-5-ylmethyl-carbamic acid tert-butyl ester (565 mg, 1.92 mmol) in 1,4-dioxane (10 mL) under a nitrogen atmosphere at r.t. prior to heating at 65-70° C. for 4 h. The reaction was then cooled to r.t. and NaHB(OAc)3 (763 mg, 3.60 mmol) was added. After stirring for an additional hour, water was added and the solution was extracted with ethyl acetate (2×70 mL), washed with brine and dried over Na2SO4. Evaporation of the solvent gave a yellow residue which was dissolved in TFA/DCM (1:1, 6 mL) and stirred at room temperature for 30 min. The solvent was evaporated to afford a yellow solid. The crude product was diluted with EtOAc (100 mL), washed with 1M NaOH (50 mL), brine (50 mL), dried over Na2SO4, filtered and concentrated to an orange solid. Purification was achieved using column chromatography (CH2Cl2 to 4:1 CH2Cl2/MeOH) to afford 31 mg (7%) of N-benzo[1,3]dioxol-5-ylmethyl-N′-[1-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-ethyl]-ethane-1,2-diamine as a white solid. [M+H]+ 372.97; 1H NMR (400 MHz, CDCl3) δ 8.40 (s, 1H), 7.74 (s, 1H), 7.13 (s, 1H), 6.84 (s, 1H), 6.76 (m, 2H), 5.93 (s, 2H), 4.12 (q, 1H), 3.73 (d, 2H), 2.91-2.77 (m, 4H), 2.19 (br s, 2H), 1.54 (d, 3H).

후처리

  1. temperatureThe reaction was then cooled to r.t.
  2. extractionthe solution was extracted with ethyl acetate (2×70 mL)
  3. washwashed with brine
  4. dry with materialdried over Na2SO4
  5. customEvaporation of the solvent
  6. customgave a yellow residue which
  7. stirringstirred at room temperature for 30 min
  8. customThe solvent was evaporated
  9. customto afford a yellow solid
  10. washwashed with 1M NaOH (50 mL), brine (50 mL)
  11. dry with materialdried over Na2SO4
  12. filtrationfiltered
  13. concentrationconcentrated to an orange solid
  14. customPurification

출처 및 근거

ORD 기록
ord-5b4c4731339846569b6bd564d8d59801
출처 데이터셋
uspto-grants-2010_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07825256B2

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