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2-Methyltetrahydrofuran → Ethyl {(3S)-7-fluoro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate

HRID 1054185
ノート
印刷プレビュー

反応式

HRID 1054185 の反応式
[O:1]=[C:2]1[NH:7][C:6]2[CH:8]=[C:9]([C:12]([OH:14])=O)[CH:10]=[CH:11][C:5]=2[O:4][CH2:3]1.[F:15][C:16]1[CH:31]=[CH:30][C:19]2[NH:20][C@@H:21]([CH2:24][C:25]([O:27][CH2:28][CH3:29])=[O:26])[CH2:22][O:23][C:18]=2[CH:17]=1.C(P1(=O)OP(CCC)(=O)OP(CCC)(=O)O1)CC.CC1OCCC1.C(=O)(O)[O-].[Na+]>O.C1(C)C=CC=CC=1.N1C=CC=CC=1>[F:15][C:16]1[CH:31]=[CH:30][C:19]2[N:20]([C:12]([C:9]3[CH:10]=[CH:11][C:5]4[O:4][CH2:3][C:2](=[O:1])[NH:7][C:6]=4[CH:8]=3)=[O:14])[C@@H:21]([CH2:24][C:25]([O:27][CH2:28][CH3:29])=[O:26])[CH2:22][O:23][C:18]=2[CH:17]=1
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

9

反応物 5

HCID 73012-MethyltetrahydrofuranHCID 111923Propylphosphonic anhydrideHCID 516892Sodium BicarbonateHCID 7061213-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acidHCID 92750201HCID 92750201、化合物2 回

生成物 1

HCID 131736335
Ethyl {(3S)-7-fluoro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate

試薬・触媒・溶媒 3

HCID 962Water溶媒HCID 1049Pyridine溶媒HCID 1140Toluene溶媒3 回

反応条件

温度
20 °C

実験手順

3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (2.219 kg, 11.44 mol; 99.6 mass %) was charged to a 100 L glass-lined vessel followed by toluene (9 L). Ethyl [(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate (Intermediate 10a, 2.970 kg, 10.39 mol, 83.7 mass %) was charged and the mixture was stirred at 20° C. A solution of T3P in 2-MeTHF (11.6 L, 20.8 mol, 55.7 mass %) was then charged to the vessel within 5 minutes. Toluene (3.1 L), Pyridine (2.5 L) and toluene (3 L) were charged and the resulting mixture heated at 80° C. for 20 h then cooled to 20° C. and held for 3 days. The mixture was heated to 50° C. and washed with water (15 L). The organic phase was retained and the separated aqueous phase extracted with toluene (14.8 L). The combined organic phase was washed with aqueous sodium bicarbonate solution (14.8 L, 11.3 mol, 6.00 mass %) then water (15 L) at 39-50° C. The organic phase was cooled to 21° C., filtered to remove particulates, and a small amount of collected solid was washed with toluene (3 L). The filtrate was then concentrated to 4 relative volumes by distillation under reduced pressure to yield a solution of ethyl {(3S)-7-fluoro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate in toluene. The organic phase was filtered once more and a solution of methylamine (33% w/w) in ethanol (13 L, 104 mol, 33.3 mass %) was added and the mixture stirred at 20° C. for 3 days. The mixture was evaporated to dryness under reduced pressure, then treated with 2-propanol (5 L) and re-evaporated. The 2-propanol treatment was repeated once more; 10 Lt was used to rinse the 100 Lt vessel and this was added to the collected product in the rotary evaporator vessel and the mixture evaporated to dryness. The collected solid was further dried in a vacuum oven under reduced pressure (10 mBar). The dried solid (3.985 Kg) was charged to a clean dry vessel, followed by 2-propanol (24.5 L), the mixture was stirred and heated to 80° C., held at 80° C. for 2 h then cooled to 10° C. and held at 10-11° C. for 4 days then filtered. The product cake was washed with 2-propanol (5 L) then dried in a vacuum oven at 45° C. to afford the title product (3.636 Kg; 99.4% w/w assay, 87.1% yield).

後処理

  1. temperaturethe resulting mixture heated at 80° C. for 20 h
  2. temperaturethen cooled to 20° C.
  3. temperatureThe mixture was heated to 50° C.
  4. washwashed with water (15 L)
  5. extractionthe separated aqueous phase extracted with toluene (14.8 L)
  6. customat 39-50° C
  7. temperatureThe organic phase was cooled to 21° C.
  8. filtrationfiltered
  9. customto remove particulates
  10. washa small amount of collected solid was washed with toluene (3 L)
  11. concentrationThe filtrate was then concentrated to 4 relative volumes by distillation under reduced pressure

出典と根拠

ORDレコード
ord-d4d18dc28771431faa3a4e4a8239b0e5
出典データセット
uspto-grants-2016_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09394291B2

反応ノート

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