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Pyridine → 1-(3-Chloro-4-(trifluoromethyl)phenyl)-3-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)urea

HRID 63516
ノート
印刷プレビュー

反応式

HRID 63516 の反応式
[Cl:1][C:2]1[CH:3]=[C:4]([CH:6]=[CH:7][C:8]=1[C:9]([F:12])([F:11])[F:10])[NH2:5].N1C=CC=CC=1.CCN(C(C)C)C(C)C.[C:28](Cl)(Cl)=[O:29].CS([O-])(=O)=O.[O:37]=[C:38]1[CH:43]([N:44]2[CH2:52][C:51]3[C:46](=[CH:47][CH:48]=[C:49]([CH2:53][NH3+:54])[CH:50]=3)[C:45]2=[O:55])[CH2:42][CH2:41][C:40](=[O:56])[NH:39]1>C(#N)C>[Cl:1][C:2]1[CH:3]=[C:4]([NH:5][C:28]([NH:54][CH2:53][C:49]2[CH:50]=[C:51]3[C:46](=[CH:47][CH:48]=2)[C:45](=[O:55])[N:44]([CH:43]2[CH2:42][CH2:41][C:40](=[O:56])[NH:39][C:38]2=[O:37])[CH2:52]3)=[O:29])[CH:6]=[CH:7][C:8]=1[C:9]([F:10])([F:11])[F:12]
参加物実験手順後処理出典と根拠反応ノート

参加物

7

反応物 5

HCID 1049PyridineHCID 6371PhosgeneHCID 679623-Chloro-4-(trifluoromethyl)anilineHCID 81531Diisopropylethylamine2 回HCID 140537492[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylazanium;methanesulfonate

生成物 1

HCID 44539324
1-(3-Chloro-4-(trifluoromethyl)phenyl)-3-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)urea
収率 40%

試薬・触媒・溶媒 1

HCID 6342Acetonitrile溶媒

実験手順

To a solution of 3-chloro-4-(trifluoromethyl)aniline (0.60 g, 3.07 mmol), pyridine (0.24 g, 3.07 mmol), and DIEA (1.10 ml, 6.14 mmol) in acetonitrile (5 mL) was added phosgene (1.54 mL, 2.91 mmol, 20% in toluene) via syringe at 0° C. After 30 min, (2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methanaminium methanesulfonate (0.84 g, 2.27 mmol) was added in one portion followed by additional DIEA (1.1 ml, 6.14 mmol). The resulting suspension was stirred for 1.5 h and allowed to warm to room temperature. After 1.5 h, the reaction was quenched by the addition of 1 N HCl (20 ml) and the precipitated solid was filtered, washed with water and air-dried. The crude product was purified further by reslurrying with acetonitrile (10 mL) followed by precipitation from DMF (5 mL) water. The product was isolated by filtration, washed with Et2O and dried in vacuo to give 1-(3-chloro-4-(trifluoromethyl)phenyl)-3-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)urea as an off-white solid (420 mg, 40%). HPLC: Waters Symmetry C18, 5 μm, 3.9×150 mm, 1 ml/min, 240 nm, 45/55, CH3CN/0.1% H3PO4, 4.76 min (98.7%); mp: 274-276° C.; 1H NMR (DMSO-d6) δ 1.90-2.16 (m, 1H), 2.26-2.45 (m, 1H), 2.59 (d, J=19.6 Hz, 1H), 2.82-3.00 (m, 1H), 4.25-4.52 (m, 4H), 5.11 (dd, J=5.0, 13.3 Hz, 1H), 7.05 (t, J=5.9 Hz, 1H), 7.39-7.49 (m, 2H), 7.53 (s, 1H), 7.69 (dd, J=4.2, 8.2 Hz, 2H), 7.91 (s, 1H), 9.32 (s, 1H), 10.98 (s, 1H); 13C NMR (DMSO-d6) δ 22.50, 31.20, 42.83, 47.12, 51.58, 115.58, 118.19, 118.60, 118.98, 121.44, 121.94, 122.96, 125.05, 126.93, 128.31, 128.38, 130.38, 131.14, 142.41, 144.32, 145.28, 154.66, 167.92, 171.00, 172.85. LCMS: MH=495; Anal Calcd for C22H18ClF3N4O4+0.28H2O: C, 52.86%; H, 3.74%; N, 11.21%; Cl, 7.09%; F; 11.40%. Found: C, 52.60%; H, 3.41% ; N, 11.01%; Cl, 7.23%; F, 11.63%.

後処理

  1. waitAfter 1.5 h
  2. customthe reaction was quenched by the addition of 1 N HCl (20 ml)
  3. filtrationthe precipitated solid was filtered
  4. washwashed with water
  5. customair-dried
  6. customThe crude product was purified further
  7. customfollowed by precipitation from DMF (5 mL) water
  8. customThe product was isolated by filtration
  9. washwashed with Et2O
  10. customdried in vacuo

出典と根拠

ORDレコード
ord-f4682a6dd36e42d0a510ef40a0a964a8
出典データセット
uspto-grants-2016_09
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09447070B2

反応ノート

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