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81514-40-1

81514-40-1 Structure

81514-40-1 Structure
IdentificationBack Directory
[Name]

9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
[CAS]

81514-40-1
[Synonyms]

9-Benzyl-3-oxa-9-azabicyc...
9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonanone
N-benzyl-7-oxa-9-azabicyclo<3.3.1>nonan-3-one
9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
3-Oxa-9-azabicyclo[3.3.1]nonan-7-one, 9-(phenylmethyl)-
[Molecular Formula]

C14H17NO2
[MDL Number]

MFCD20134206
[MOL File]

81514-40-1.mol
[Molecular Weight]

231.29
Chemical PropertiesBack Directory
[Boiling point ]

371.1±42.0 °C(Predicted)
[density ]

1.170±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[pka]

6.01±0.20(Predicted)
[Appearance]

White to off-white Solid
Spectrum DetailBack Directory
[Spectrum Detail]

9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one(81514-40-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

3-Oxa-9-azabicyclo[3.3.1]nonan-7-one Hydrochloride

1126795-00-3

Benzyl bromide

100-39-0

9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

81514-40-1

A solution of potassium carbonate (2.94 g, 14.16 mmol) in DMF (10 mL) was slowly added dropwise at room temperature to a stirred solution of 3-oxa-9-azabicyclo[3.3.1]nonan-7-one hydrochloride (1.26 g, 7.08 mmol, CAS: 1126795-00-3, purchased from PharmaBlock (Nanjing) R&D Co. 14.16 mmol) in DMF (10 mL) solution at room temperature. Benzyl bromide (1.33 g, 7.78 mmol) was then added. The reaction mixture was stirred at room temperature overnight. Upon completion of the reaction, the mixture was concentrated and the residue was partitioned between water (5 mL) and ethyl acetate (20 mL). The organic layer was separated, dried over anhydrous sodium sulfate, filtered and concentrated. Purification of the residue by column chromatography afforded the target compound 9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (1.38 g, 84.2% yield). The structure of the product was confirmed by 1H NMR (CDCl3, 400 MHz) and LC/MS: 1H NMR (CDCl3, 400 MHz) δ 7.36 (m, 5H), 3.93 (s, 2H), 3.86 (d, J = 11.0 Hz, 2H), 3.73 (d, J = 10.8 Hz, 2H), 3.18 (d, J = 5.6 Hz, 2H), 2.76 (d, J = 5.6 Hz, 2H), 3.18 (d, J = 5.6 Hz, 2H). 2H), 2.76 (dd, J = 15.9, 5.6 Hz, 2H), 2.35 (d, J = 15.6 Hz, 2H); LC/MS: Calculated value 232 (MH+), Experimental value 232 (MH+).

[References]

[1] Patent: WO2014/184328, 2014, A1. Location in patent: Page/Page column 112
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