| Identification | Back Directory | [Name]
6-Oxabicyclo[3.2.1]octan-7-one, 4-bromo-, (1S-exo)- (9CI) | [CAS]
139893-81-5 | [Synonyms]
Edoxaban Impurity 80
(1S,4S,5S)-4-bromo-6-oxabicyclo[3.2.1]octan-7-one
6-Oxabicyclo[3.2.1]octan-7-one, 4-bromo-, (1S-exo)- (9CI)
(1S,4S,5S)-4-Bromo-6-oxabicyclo[3.2.1]octan-7-oneQ: What is
(1S,4S,5S)-4-Bromo-6-oxabicyclo[3.2.1]octan-7-one Q: What is the CAS Number of
(1S,4S,5S)-4-Bromo-6-oxabicyclo[3.2.1]octan-7-one | [Molecular Formula]
C7H9BrO2 | [MOL File]
139893-81-5.mol | [Molecular Weight]
205.05 |
| Chemical Properties | Back Directory | [Boiling point ]
324.2±25.0 °C(Predicted) | [density ]
1.642±0.06 g/cm3(Predicted) | [InChI]
InChI=1/C7H9BrO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5?,6?/s3 | [InChIKey]
HIEDNXSBEYNHJB-OGAAFCRYNA-N | [SMILES]
[C@]12([H])CC(OC1=O)C(Br)CC2 |&1:0,r| |
| Hazard Information | Back Directory | [Uses]
Used as Edoxaban impurity. | [Synthesis]
(1S)-Cyclohex-3-ene-1-carboxylic acid (II) (5 g) was dissolved in dichloromethane (25 mL). To this solution, N-bromosuccinimide (1.1 mole) was added at room temperature. In two lots, calcium oxide (0.25 mole) was charged to the Suspension. The reaction mixture was stirred at 20 to 25°C for 1 hour and filtered. The bed was washed with dichloromethane (10 mL). The washings were combined with the filtrate, and the solvent was recovered under vacuum at 35 to 40 °C. Deionized water (50 mL) was charged to the solid, heated to 50 °C, stirred for 10 minutes, and filtered. The bed was washed with deionized water (10 mL) and suction dried. The solid was dried under vacuum at 45-50 °C to get (1S,4S,5S)-4-Bromo-6-oxabicyclo[3.2.1]octan-7-one. Yield: 61% |
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