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Triisopropyl borate → (R)-5-(1-(4-(tert-butoxycarbonyl)piperazin-1-yl)ethyl)-2-fluoropyridin-3-ylboronic acid

HRID 1621577
ノート
印刷プレビュー

反応式

HRID 1621577 の反応式
C([Li])CCC.[F:6][C:7]1[N:12]=[CH:11][C:10]([C@H:13]([N:15]2[CH2:20][CH2:19][N:18]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:17][CH2:16]2)[CH3:14])=[CH:9][CH:8]=1.[B:28](OC(C)C)([O:33]C(C)C)[O:29]C(C)C>C1COCC1>[C:24]([O:23][C:21]([N:18]1[CH2:17][CH2:16][N:15]([C@@H:13]([C:10]2[CH:9]=[C:8]([B:28]([OH:33])[OH:29])[C:7]([F:6])=[N:12][CH:11]=2)[CH3:14])[CH2:20][CH2:19]1)=[O:22])([CH3:26])([CH3:25])[CH3:27]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

5

反応物 3

HCID 21531Triisopropyl borateHCID 68517711(R)-tert-butyl 4-(1-(6-fluoropyridin-3-yl)ethyl)piperazine-1-carboxylateHCID 178418339Butyllithium

生成物 1

HCID 66600472(R)-5-(1-(4-(tert-butoxycarbonyl)piperazin-1-yl)ethyl)-2-fluoropyridin-3-ylboronic acid収率 81.3%

試薬・触媒・溶媒 1

HCID 8028Tetrahydrofuran溶媒2 回

反応条件

温度
-78 °C

実験手順

n-Butyllithium (2.5 M in hexanes, Aldrich; 20.0 mL, 50.0 mmol) was added (dropwise over 20 min) to a solution of (R)-tert-butyl 4-(1-(6-fluoropyridin-3-yl)ethyl)piperazine-1-carboxylate (10.0 g, 32.3 mmol) in THF (150 mL) at −78° C., and the resulting mixture was stirred at −78° C. for 20 min. Triisopropyl borate (15.0 mL, 65.2 mmol) was then added (dropwise over 10 min), followed by additional THF (20 mL) to rinse solidified triisopropyl borate from the side of the flask. The resulting mixture was stirred at −78° C. for min, and the cooling bath was then removed. The reaction mixture was stirred for 1 h, and 1 N aq. NaOH (100 mL) and water (40 mL) were then sequentially added. The resulting mixture was stirred for 10 min, and the organic layer was separated. The organic layer was extracted with 1 N aq. NaOH (40 mL), and the aqueous layers were then combined and pH-adjusted with N aqueous HCl to a final pH of about 5. The resulting mixture was extracted with EtOAc (3×200 mL), and the combined organic extracts were dried over sodium sulfate, filtered, and concentrated in vacuo to provide (R)-5-(1-(4-(tert-butoxycarbonyl)piperazin-1-yl)ethyl)-2-fluoropyridin-3-ylboronic acid (9.27 g, 81% yield) as a white solid. 1H NMR (400 MHz, d4-MeOH) δ 8.39 (br. s., 1H), 8.26 (d, J=6.5 Hz, 1H), 4.54-4.63 (m, 1H), 3.31 (br. s., 4H; masked by MeOH), 3.13 (br. s., 4H), 1.80 (d, J=6.8 Hz, 3H), 1.45 (s, 9H). 19F NMR (377 MHz, d4-MeOH) δ −60.93 (br. s., 1F). m/z (ESI, +ve) 354.2 (M+H)+.

後処理

  1. washto rinse solidified triisopropyl borate from the side of the flask
  2. stirringThe resulting mixture was stirred at −78° C. for min
  3. customthe cooling bath was then removed
  4. stirringThe reaction mixture was stirred for 1 h
  5. addition1 N aq. NaOH (100 mL) and water (40 mL) were then sequentially added
  6. stirringThe resulting mixture was stirred for 10 min
  7. customthe organic layer was separated
  8. extractionThe organic layer was extracted with 1 N aq. NaOH (40 mL)
  9. extractionThe resulting mixture was extracted with EtOAc (3×200 mL)
  10. dry with materialthe combined organic extracts were dried over sodium sulfate
  11. filtrationfiltered
  12. concentrationconcentrated in vacuo

出典と根拠

ORDレコード
ord-cf0afa48721d4cbbaa17c409b67159c0
出典データセット
uspto-grants-2014_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08772480B2

反応ノート

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