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Phenol → HCID 10216245, 화합물

HRID 2251626
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HRID 2251626 반응식
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]3[O:14][CH2:13][O:12][C:9]=3[CH:10]=2)[N:5]=[CH:4][CH:3]=1.[OH:15][C:16]1[C:25]2[C:20](=[CH:21][C:22]3[O:28][CH2:27][O:26][C:23]=3[CH:24]=2)N=CC=1.O[C:30]1[C:39]2C(=CC=CC=2)[N:33]=[CH:32][CH:31]=1.Cl[C:41]1C2C(=CC=CC=2)N=CC=1.C1OC2C=C3C(C(CCCCN)=CC=N3)=CC=2O1.C1(O)C=CC=CC=1.C(N)CCC.C1OC2C=C3C(C(N(CCCC)C(=O)C4C=C(OC)C(OC)=CC=4I)=CC=N3)=CC=2O1.C(Cl)(=O)C(Cl)=O.C(Cl)Cl.IC1C=CC(OC)=C(OC)C=1C(O)=O.C(N(CC)CC)C>>[CH3:27][O:26][C:23]1[C:22]([O:28][CH3:41])=[CH:21][C:20]2[C:3]3[C:2](=[C:11]4[CH:10]=[C:9]5[O:12][CH2:13][O:14][C:8]5=[CH:7][C:6]4=[N:5][CH:4]=3)[N:33]([CH2:32][CH2:31][CH2:30][CH3:39])[C:16](=[O:15])[C:25]=2[CH:24]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

13

반응물 12

HCID 996PhenolHCID 6344Dichloromethane3회HCID 8007ButylamineHCID 8471TriethylamineHCID 65578Oxalyl chlorideHCID 691404-ChloroquinolineHCID 106625572-Iodo-5,6-dimethoxybenzoic acid
HCID 13085776
8-Chloro-[1,3]dioxolo[4,5-g]quinoline
2회
HCID 69268189HCID 69268189, 화합물
HCID 69268295HCID 69268295, 화합물2회
HCID 178516363HCID 178516363, 화합물
HCID 178516385CID 5280925

생성물 1

HCID 10216245HCID 10216245, 화합물

실험 절차

4-Chloro-6,7-methylenedioxyquinoline. Was prepared from 4-hydroxy-6,7-methylenedioxyquinoline using methods as previous described in the literature for the conversion of 4-hydroxyquinoline to 4-chloroquinoline. Compound 5 had: mp 127.5-128° C. (Lit.28 mp 129° C.); 1H NMR (CDCl3) 6.15 (s, 2H), 7.35 (d, 1H, J=4.7), 7.39 (s, 1H), 7.49 (s, 1H), 8.56 (d, 1H, J=4.7); 13C NMR (CDCl3) 99.8, 102.2, 106.1, 119.9, 123.7, 129.8, 141.2, 147.7, 149.1, 151.4. b. N-(6,7-Methylenedioxyquinolin-4-yl)butylamine. 4-Chloro-6,7-methylenedioxyquinoline was stirred in refluxing phenol (5.5 mol equiv.) for 2.5 h. The temperature was lowered to 100° C. and butylamine (1.0 mol equiv.) was added with stirring. The reaction was then allowed to stir at 100° C. for several hours, and the phenol removed by Kugelrohr distillation under reduced pressure. The residue was partitioned between CHCl3 and 10% NaOH. The aqueous layer was repeatedly separated with CHCl3. All of the CHCl3 solutions (initial partition and extracts) were combined and dried (MgSO4), and purified by column chromatography to provide the product; mp 186-187° C.; 1H NMR (CD3OD) δ 1.02 (t, 3H, J=7.2), 1.52 (q, 2H, J=7.2), 1.75 (q, 2H J=7.2), 3.33 (q, 2H, J=7.2), 4.88 (b, 1H), 6.08 (s, 2H), 6.40 (d, 1H, J=5.6), 7.07 (s, 1H), 7.35 (s, 1H), 8.37 (d, 1H, J=6.0); 13C NMR (CH3OD) δ 12.2, 19.3, 29.6, 42.3, 96.9, 97.3, 98.8, 102.3, 112.5, 138.7, 141.5, 147.3, 151.6, 152.8; HRMS calcd for C14H16N2O2: 244.1212. Found 244.1222. c. N-(6,7-Methylenedioxyquinolin-4-yl)-N-(butyl)-2-iodo-4,5-dimethoxybenzamide. A 2.0M solution of oxalyl chloride in CH2Cl2 (8.2 mmol) was added to a solution of 2-iodo-5,6-dimethoxybenzoic acid (1.9 mmol) in anhydrous CH2Cl2 (≈60 mL per 10 mmol benzoic acid) and the solution stirred at reflux for 3 h. The mixture was allowed to cool and was then concentrated to dryness in vacuo. To the residue was added a solution of N-(6,7-Methylenedioxyquinolin-4-yl)butylamine (400 mg, 1.6 mmol), triethylamine (2 equiv.) in CH2Cl2 (≈60 mL per 4 mmol aminoquinoline). The reaction mixture was then stirred at reflux under N2 for 72 h. The residue was partitioned between CHCl3 and 10% NaOH. The aqueous layer was repeatedly separated with CHCl3. All of the CHCl3 solutions (initial partition and extracts) were combined and dried (MgSO4). The aqueous layer was neutralized with 20% NaOH and extracted with CHCl3, dried (MgSO4) and evaporated to provide the compound: 1H NMR (CDCl3) δ 0.85 (t, 3H, J=7.4), 1.20-1.91 (m, 4H), 3.22 (s, 3H), 3.65 (s, 3H), 4.45 (m, 2H), 6.08 (d, 2H, J=1.8), 6.31 (s, 1H), 6.97 (s, 1H), 7.17 (d, 1H, J=4.8), 7.29 (s, 1H), 7.30 (s, 1H), 8.49 (d, 1H, J=4.8).

후처리

  1. customwas lowered to 100° C.
  2. stirringto stir at 100° C. for several hours
  3. customthe phenol removed by Kugelrohr distillation under reduced pressure
  4. customThe residue was partitioned between CHCl3 and 10% NaOH
  5. customThe aqueous layer was repeatedly separated with CHCl3
  6. dry with materialdried (MgSO4)
  7. custompurified by column chromatography
  8. customto provide the product
  9. stirringthe solution stirred
  10. temperatureat reflux for 3 h
  11. temperatureto cool
  12. concentrationwas then concentrated to dryness in vacuo
  13. stirringThe reaction mixture was then stirred
  14. temperatureat reflux under N2 for 72 h
  15. customThe residue was partitioned between CHCl3 and 10% NaOH
  16. customThe aqueous layer was repeatedly separated with CHCl3
  17. dry with materialdried (MgSO4)
  18. extractionextracted with CHCl3
  19. dry with materialdried (MgSO4)
  20. customevaporated
  21. customto provide the compound

출처 및 근거

ORD 기록
ord-7162fe6bffe24f4a9b0f86b7a7b4c1a9
출처 데이터셋
uspto-grants-2008_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07319105B2

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