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1-Octanethiol → 4-{1-[2-(4-Cyanophenyl)ethyl]-4-hydroxypiperidin-4-ylmethoxy}benzoic acid

HRID 1727094
Notes
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Reaction equation

HRID 1727094 reaction equation
C(S)CCCCCCC.C([Li])CCC.[C:15]([C:17]1[CH:22]=[CH:21][C:20]([CH2:23][CH2:24][N:25]2[CH2:30][CH2:29][C:28]([CH2:32][O:33][C:34]3[CH:43]=[CH:42][C:37]([C:38]([O:40]C)=[O:39])=[CH:36][CH:35]=3)([OH:31])[CH2:27][CH2:26]2)=[CH:19][CH:18]=1)#[N:16]>CCCCCC.CN(C)P(=O)(N(C)C)N(C)C.O1CCCC1>[C:15]([C:17]1[CH:18]=[CH:19][C:20]([CH2:23][CH2:24][N:25]2[CH2:26][CH2:27][C:28]([CH2:32][O:33][C:34]3[CH:35]=[CH:36][C:37]([C:38]([OH:40])=[O:39])=[CH:42][CH:43]=3)([OH:31])[CH2:29][CH2:30]2)=[CH:21][CH:22]=1)#[N:16]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 3

HCID 81441-OctanethiolHCID 10157471Methyl 4-{1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-ylmethoxy}benzoateHCID 178418339Butyllithium

Product 1

HCID 101778054-{1-[2-(4-Cyanophenyl)ethyl]-4-hydroxypiperidin-4-ylmethoxy}benzoic acidYield 75.9%

Reagents, catalysts & solvents 3

HCID 8028Tetrahydrofuran
Solvent
2×
HCID 8058HexaneSolvent
HCID 12679HexamethylphosphoramideSolvent2×

Procedure

To a solution of n-octanethiol (2.04 g) in a mixture of anhydrous tetrahydrofuran (10 mL) and anhydrous hexamethylphosphoric triamide (HMPA) (5 mL), a 1.59 M solution of n-butyl lithium in hexane (8.74 mL) was added dropwise under cooling with ice-water under nitrogen atmosphere. After stirring at the same temperature for fifteen minutes, a solution of the compound (2.50 g) obtained in Example 13 in a mixture of anhydrous tetrahydrofuran (10 mL) and anhydrous HMPA (5 mL) was added dropwise thereto over ten minutes, followed by stirring at the same temperature for thirty minutes and further stirring at room temperature for seventeen hours. After the completion of reaction, the reaction mixture was mixed with an ice water (20 mL) under cooling with ice-water and was washed with ethyl acetate (25 mL×2). Small portions of 3 N hydrochloric acid were gradually added to the aqueous layer with stirring under cooling with ice-water, to adjust the pH of the mixture to 5.6. The precipitated crystals were collected by filtration and were sequentially washed with water and ethanol. The resulting crystals were suspended in a mixture of methanol (50 mL) and water (10 mL), followed by heating under reflux for thirty minutes. After standing to cool, the crystals were collected by filtration and were washed with methanol, and dried under reduced pressure to yield the titled compound (1.83 g) as crystals.

Workup

  1. additionwas added dropwise
  2. waitover ten minutes
  3. stirringby stirring at the same temperature for thirty minutes
  4. stirringfurther stirring at room temperature for seventeen hours
  5. customAfter the completion of reaction
  6. washwas washed with ethyl acetate (25 mL×2)
  7. additionSmall portions of 3 N hydrochloric acid were gradually added to the aqueous layer
  8. stirringwith stirring
  9. temperatureunder cooling with ice-water
  10. filtrationThe precipitated crystals were collected by filtration
  11. washwere sequentially washed with water and ethanol
  12. additionThe resulting crystals were suspended in a mixture of methanol (50 mL) and water (10 mL)
  13. temperatureby heating
  14. temperatureunder reflux for thirty minutes
  15. temperatureto cool
  16. filtrationthe crystals were collected by filtration
  17. washwere washed with methanol
  18. customdried under reduced pressure

Sources & evidence

ORD record
ord-4c1fec0d97e7407eaf472f7393baa79f
Source dataset
uspto-grants-2009_02
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07494987B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes