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[ CAS No. 40114-49-6 ]

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2D
Chemical Structure| 40114-49-6
Chemical Structure| 40114-49-6
Structure of 40114-49-6 *Storage: {[proInfo.prStorage]}

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Alternatived Products of [ 40114-49-6 ]

Product Details of [ 40114-49-6 ]

CAS No. :40114-49-6MDL No. :MFCD00023277
Formula : C12H15NO Boiling Point : 294.6°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :189.25Pubchem ID :96650
Synonyms :

Computed Properties of [ 40114-49-6 ]

TPSA : 20.3 H-Bond Acceptor Count : 2
XLogP3 : 1.7 H-Bond Donor Count : 0
SP3 : 0.42 Rotatable Bond Count : 2

Safety of [ 40114-49-6 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40114-49-6 ]

  • Upstream synthesis route of [ 40114-49-6 ]
  • Downstream synthetic route of [ 40114-49-6 ]

[ 40114-49-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 40114-49-6 ]
  • [ 14813-01-5 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With sodium tetrahydroborate In ethanol at 20℃;
Stage #2: With hydrogenchloride In water
N-BENZYL-3-PIPERIDONE HYDROCHLORIDE was converted to the free base by addition to aqueous K2CO3 followed by extraction into ethyl acetate. To a solution of N-benzyl-3-piperidone (2.19 g, 11.57 mmol) in ethanol was added sodium borohydride (NaBH4) (0.438 g, 11.57 mmol) slowly over ten minutes. The solution was allowed to stir at room temperature overnight, and then concentrated in vacuo. The residue was dissolved in 1.0 N HCI and washed twice with diethylether, then the aqueous solution was basified with 3.0 N KOH to a pH of 12, and then extracted 3 times with dichloromethane. The organic extract was then dried over NA2SO4, and concentrated in vacuo. The crude was determined to be 100percent pure (1.900 g, 86percent) by IC/MS (EI) : m/z 192.3 (M + 1)
Reference: [1] Patent: WO2005/26145, 2005, A2, . Location in patent: Page/Page column 98
[2] Process Biochemistry, 2017, vol. 56, p. 90 - 97
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[ 40114-49-6 ]

Chemical Structure| 346694-73-3

A730344[ 346694-73-3 ]

1-Benzyl-3-piperidone Hydrochloride Hydrate

Reason: Free-salt