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HCID 86618125, Verbindung → HCID 57454058, Verbindung

HRID 1866110
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Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1866110
[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]
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Komponenten

5

Edukt 2

HCID 86618125HCID 86618125, VerbindungHCID 178418361HCID 178418361, Verbindung

Produkt 1

HCID 57454058HCID 57454058, VerbindungAusbeute 83 %

Reagenzien, Katalysatoren, Lösungsmittel 2

HCID 23938PalladiumKatalysatorHCID 702EthanolLösungsmittel

Reaktionsbedingungen

Temperatur
40 °C

Versuchsvorschrift

Example 1, 2nd Alternative Preparation, Step 1a: 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 vacuum 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% NH40H (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).

Aufarbeitung

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

Quellen und Nachweise

ORD-Eintrag
ord-26b9808edcee42699034de5de709aba8
Quelldatensatz
uspto-grants-2009_12
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US07629351B2

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