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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Methylparaben → 4-(methoxycarbonyl)phenyl 2,3-dihydro-5,8-dimethylspiro[4H-1-benzothiopyran-4,2'-[1,3]dioxolane]-6-carboxylate 1,1-dioxide

HRID 393908
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HRID 393908 반응식
I[C:2]1[CH:3]=[C:4]([CH3:19])[C:5]2[S:16](=[O:18])(=[O:17])[CH2:15][CH2:14][C:9]3([O:13][CH2:12][CH2:11][O:10]3)[C:6]=2[C:7]=1C.[OH:20][C:21]1[CH:30]=[CH:29][C:24]([C:25]([O:27][CH3:28])=[O:26])=[CH:23][CH:22]=1.C(N([CH2:36][CH3:37])CC)C.[C]=[O:39]>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.CN(C)C=O>[CH3:2][C:7]1[C:6]2[C:9]3([CH2:14][CH2:15][S:16](=[O:18])(=[O:17])[C:5]=2[C:4]([CH3:19])=[CH:3][C:37]=1[C:36]([O:20][C:21]1[CH:22]=[CH:23][C:24]([C:25]([O:27][CH3:28])=[O:26])=[CH:29][CH:30]=1)=[O:39])[O:13][CH2:12][CH2:11][O:10]3
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참가 물질

7

반응물 4

HCID 7456MethylparabenHCID 8471TriethylamineHCID 22648325HCID 22648325, 화합물HCID 178418416HCID 178418416, 화합물

생성물 1

HCID 226483234-(methoxycarbonyl)phenyl 2,3-dihydro-5,8-dimethylspiro[4H-1-benzothiopyran-4,2'-[1,3]dioxolane]-6-carboxylate 1,1-dioxide

시약·촉매·용매 2

HCID 167845
palladium(II) acetate
촉매
HCID 6228Dimethylformamide용매

실험 절차

A Fisher-Porter tube* was charged with 3.94 g (10 mmol) of 2,3-dihydro-6-iodo-5,8-dimethylspiro[4H-1-benzothiopyran-4,2′-[1,3]dioxolane] 1,1-dioxide, 1.67 g (11 mmol) of methyl 4-hydroxybenzoate, 2.28 g (22.5 mmol) of triethylamine, 23 mg (0.1 mmol) of palladium acetate, and 20 mL of dry N,N-dimethylformamide (DMF). The mixture was heated for 2.5 hr at 80° C. in a carbon monoxide atmosphere at 70 psi (4.8×105 Pa). The mixture was cooled to room temperature and filtered through Celite® diatomaceous earth filter aid into 150 mL of stirred ice water. The Celite® was rinsed with 10 mL of DMF, which was added to the ice water. The resulting precipitate was collected by filtration, washed with 25 mL of water, 15 mL of acetonitrile, 20 mL of diethyl ether and allowed to dry to give 4.20 g of the title product as a pale pink solid, m.p. 206-208° C. 1H NMR (CDCl3): δ 2.57 (s, 3), 2.58 (m, 2), 2.82 (s, 3), 3.52 (m, 2), 3.94 (s, 3), (s, 3), 4.20 (m, 2), 4.34 (m 2), 7.30 (m, 2), 7.79 (s, 1), 8.14 (m, 2).

후처리

  1. filtrationfiltered through Celite® diatomaceous earth
  2. filtrationfilter aid into 150 mL of stirred ice water
  3. washThe Celite® was rinsed with 10 mL of DMF, which
  4. additionwas added to the ice water
  5. filtrationThe resulting precipitate was collected by filtration
  6. washwashed with 25 mL of water, 15 mL of acetonitrile, 20 mL of diethyl ether
  7. customto dry

출처 및 근거

ORD 기록
ord-e603ba239cee4e36a98084c880ea0407
출처 데이터셋
uspto-grants-2004_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US06809206B2

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