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HCID 86618125、化合物 → HCID 57454058、化合物

HRID 2242319
ノート
印刷プレビュー

反応式

HRID 2242319 の反応式
[C:1]1([CH3:11])[CH:6]=[CH:5][C:4]([S:7]([OH:10])(=[O:9])=[O:8])=[CH:3][CH:2]=1.C1([C@@H]([NH:20][C@H:21]2[CH2:30][CH2:29][C:24]3([O:28][CH2:27][CH2:26][O:25]3)[CH2:23][C@H:22]2[C:31]([O:33][CH2:34][CH3:35])=[O:32])C)C=CC=CC=1.[H][H]>[Pd].C(O)C>[C:1]1([CH3:11])[CH:2]=[CH:3][C:4]([S:7]([OH:10])(=[O:8])=[O:9])=[CH:5][CH:6]=1.[NH2:20][C@H:21]1[CH2:30][CH2:29][C:24]2([O:28][CH2:27][CH2:26][O:25]2)[CH2:23][C@H:22]1[C:31]([O:33][CH2:34][CH3:35])=[O:32]
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 2

HCID 86618125HCID 86618125、化合物HCID 178418361HCID 178418361、化合物

生成物 1

HCID 57454058HCID 57454058、化合物収率 83%

試薬・触媒・溶媒 2

HCID 23938Palladium触媒HCID 702Ethanol溶媒

反応条件

温度
40 °C

実験手順

Example 1, Alternative step 9ai: To a hydrogenator were charged ethyl (7R,8S)-8-((S)-1-phenyl-ethylamino)-1,4-dioxa-spiro[4.5]decane-7-carboxylate 4-toluenesulfonate salt 1A (1417 g, 2.8 moles, c.f.: WO2004098516, prepared analogous to U.S. Pat. No. 6,835,841), ethanol (200 proof, 11.4 L), and 10% Pd/C catalyst (50% wet, 284 g). The mixture was inerted with nitrogen, then pressurized with hydrogen gas (45 psig) and agitated vigorously at approx. 40° C. until starting material was consumed (HPLC). The suspension was cooled, purged with nitrogen gas and the catalyst was removed by filtration while inerted. The spent catalyst was washed with ethanol (4.3 L). The filtrate and washings were combined and concentrated under vacuum to a volume of 2-3 L while maintaining the batch between 40°-60° C. Isopropyl acetate (5 L) was charged and the mixture was concentrated to a volume of ˜2 L until most ethanol was removed (<0.5%) and residual moisture content was <1,000 ppm. Batch volume was adjusted to ˜7.5 L by the addition of isopropyl acetate. The mixture was heated to 80° C. until clear, then cooled 65°-70° C. Seed crystals of 1 (5 g) were added and the batch was cooled to 50° C. over 2 hours, then further cooled to 20° C. over 4 hours and held for ˜10 hours. The resulting slurry was filtered and the cake was washed with isopropyl acetate (2 L). The product was dried under vaccum at ˜35° C. until volatiles were reduced below ˜1% (LOD). Ethyl (7R,8S)-8-amino-1,4-dioxa-spiro[4.5]decane-7-carboxylate 4-toluenesulfonate salt 1 was obtained as a white, crystalline solid (936 g, 83% yield; HPLC purity: 99.8%). 1H-NMR: (300 MHz, CDCl3) 8.14-7.89 (brs, 3H), 7.75 (d, J 9.0 Hz, 2H), 7.15 (d, J 8.0 Hz, 2H), 4.22-4.04 (m, 2H), 4.01-3.77 (m, 4H), 3.55-3.43 (m, 1H,), 3.20-3.13 (m, 1H), 2.40-2.27 (m, 4H), 2.21-1.94 (m, 2H), 1.81-1.51 (m, 3H), 1.23 (t, J 7.0 Hz, 3H); HPLC: Waters Xterra MS C18 4.6 mm×150 mm i.d., 3.5 μm particle size, 0.05% NH4OH (5% ACN, 95% H2O, solvent A), to 0.05% NH4OH (95% ACN, 5% H2O, solvent B), 5% B to 20% B in 10 minutes, changed to 95% B in 25 minutes, and then changed to 5% B in 1 minute; 11.1 minutes (aminoester 1).

後処理

  1. custom: WO2004098516, prepared analogous to U.S
  2. customwas consumed (HPLC)
  3. temperatureThe suspension was cooled
  4. custompurged with nitrogen gas
  5. customthe catalyst was removed by filtration while inerted
  6. washThe spent catalyst was washed with ethanol (4.3 L)
  7. concentrationconcentrated under vacuum to a volume of 2-3 L
  8. temperaturewhile maintaining the batch between 40°-60° C
  9. additionIsopropyl acetate (5 L) was charged
  10. concentrationthe mixture was concentrated to a volume of ˜2 L until most ethanol
  11. customwas removed (<0.5%) and residual moisture content
  12. additionBatch volume was adjusted to ˜7.5 L by the addition of isopropyl acetate
  13. temperatureThe mixture was heated to 80° C. until clear,
  14. temperaturethen cooled 65°-70° C
  15. additionwere added
  16. temperaturethe batch was cooled to 50° C. over 2 hours
  17. temperaturefurther cooled to 20° C. over 4 hours
  18. filtrationThe resulting slurry was filtered
  19. washthe cake was washed with isopropyl acetate (2 L)
  20. customThe product was dried under vaccum at ˜35° C. until volatiles

出典と根拠

ORDレコード
ord-6591684b19154a33832888d904d29222
出典データセット
uspto-grants-2010_03
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07671062B2

反応ノート

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