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862129-72-4

862129-72-4 Structure

862129-72-4 Structure
IdentificationBack Directory
[Name]

4-(Methylsulfonyl)cyclohexanone
[CAS]

862129-72-4
[Synonyms]

4-(Methylsulfonyl)cyclohexanone
4-Methanesulfonyl-cyclohexanone
4-methanesulfonylcyclohexan-1-one
Cyclohexanone, 4-(methylsulfonyl)-
4-(Methylsulfonyl)cyclohexan-1-one
[Molecular Formula]

C7H12O3S
[MDL Number]

MFCD21648605
[MOL File]

862129-72-4.mol
[Molecular Weight]

176.23
Chemical PropertiesBack Directory
[Boiling point ]

377.5±31.0 °C(Predicted)
[density ]

1.22±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Hazard InformationBack Directory
[Uses]

4-Methylsulfonylcyclohexanone is a reactant used in the preparation of piperidine derivatives as selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids.
[Synthesis]

2-(Trimethylsiloxy)-1,3-butadiene

38053-91-7

Methyl vinyl sulfone

3680-02-2

4-(Methylsulfonyl)cyclohexanone

862129-72-4

GENERAL STEPS: To a solution of methyl vinyl sulfone (10.0 g, 94 mmol) in benzene (50 mL) was added 2-trimethylsiloxy-1,3-butadiene (14.07 g, 99 mmol) and hydroquinone (20 mg, 0.182 mmol). The mixture was degassed several times at -78 °C and subsequently heated. The reaction mixture was sealed and heated at 105 °C for 48 hours. The reaction process was analyzed by nuclear magnetic resonance (NMR) in deuterated chloroform (CDCl3), showing about 10% residual methyl vinyl sulfone. 2-Trimethylsilyloxy-1,3-butadiene (4 mL) was added additionally and heating was continued for 48 h. NMR analysis was performed again after 72 h and showed that the amount of methyl vinyl sulfone was further reduced to 3%. The sample in the NMR tube was combined with the reaction mixture and concentrated under vacuum at room temperature (19 °C) to a viscous gel. The mixture was re-diluted with acetone (250 mL) to obtain a clarified solution. The mixture was cooled in an ice bath. Pre-cooled 0.25 N HCl (4 mL) was added to form a turbid mixture, which became clear after stirring at 0°C for 15 min, then became turbid again within 10 min and remained turbid for the remaining stirring time. A 50 μL aliquot was taken, quickly dried to form a film, and analyzed by NMR in CDCl3, showing a 7% residue of methyl vinyl sulfone relative to the target product, 4-methylsulfonylcyclohexyl ketone. After a total reaction time of about 1 hour, the acetone solution was filtered through a bed of H-short silica gel and washed with more acetone. The filtrate was concentrated on a rotary evaporator at 19°C bath temperature. The crude product was divided into two portions of 7.75 g each for subsequent purification. Purification by silica gel column chromatography (elution gradient: 30% ethyl acetate/hexane to 100% ethyl acetate; two 330 g silica gel columns were used) afforded 4-methanesulfonylcyclohexyl ketone (16.7 g, 100% yield) as a white solid.1H NMR (400 MHz, CDCl3) δ 3.29 (tt, J = 11.0, 3.9 Hz, 1H), 1H 2.94 (s, 3H), 2.73-2.62 (m, 2H), 2.58-2.37 (m, 4H), 2.15 (qd, J = 11.9, 4.5 Hz, 2H).

[References]

[1] Patent: WO2017/134596, 2017, A1. Location in patent: Page/Page column 209; 210
Spectrum DetailBack Directory
[Spectrum Detail]

4-(Methylsulfonyl)cyclohexanone(862129-72-4)1HNMR
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