ChemicalBook--->CAS DataBase List--->862129-72-4

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) ]


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
862129-72-4 suppliers list
Company Name: Aladdin Scientific
Tel:
Website: www.aladdinsci.com/
Company Name: Suzhou ARTK Medchem Co., Ltd.
Tel: +86-512-68323658 +86-18168183658 , +86-18168183658
Website:
Company Name: PharmaBlock Sciences (Nanjing),Inc.  
Tel: 025-86918202 4000255188
Website: http://www.pharmablock.com/
Company Name: ShangHai AmK Pharmaceutical Technology Co., Ltd.  
Tel: 18019252918
Website: www.amkchem.com
Company Name: Tianjin Anhao Biological Technology Co., Ltd.  
Tel:
Website: www.glsyntech.com
Company Name: JW & Y Pharmlab Co., Ltd.  
Tel: 021-64340559 13651849907;
Website: http://www.jwypharmlab.com.cn
Company Name: Viwit Pharmaceutical Co., Ltd.  
Tel: 0632-0632-2980981 15063270987
Website: www.viwit.com.cn
Company Name: Taizhou Elitechemie MediPharma Technology Co., Ltd.  
Tel: 523-86810021 18921709486
Website: http://www.elitechemie.com
Company Name: Shanghai Huaxing Biological Technology Co., Ltd.  
Tel: 18621295758; 18621295758
Website: www.chemicalbook.com/ShowSupplierProductsList19957/0_EN.htm
Company Name: Shanghai Pingguo Pharmaceutical Co., Ltd.  
Tel: 021-20432229
Website: www.chemicalbook.com/ShowSupplierProductsList19971/0_EN.htm
Company Name: Aikon International Limited  
Tel: 025-58859352 18068836627
Website: http://www.aikonchem.com
Company Name: Shanghai WangFa Chemical Technology Co., Ltd.  
Tel: 13918479294
Website: www.chemicalbook.com/ShowSupplierProductsList30419/0_EN.htm
Company Name: SHANGHAI FDC-CHEMICAL CO.,LTD  
Tel: 021-61469567 13482353728
Website: http://www.fdc-chemical.com/
Company Name: Yujinpharma(Tianjin) Technology Co.,Ltd.  
Tel: 13370351217 kungfu1217@1
Website: http://www.yujinpharma.com
Company Name: Cool Pharm, Ltd  
Tel: 021-58581007 18019463053
Website: www.coolpharm.com.cn
Company Name: Shanghai zhigan biotechnology co., LTD  
Tel:
Website: www.chemicalbook.com/ShowSupplierProductsList31144/0_EN.htm
Company Name: Shanghai Songfan Pharmaceutical Technology Co., Ltd.  
Tel: 17321241880
Website: www.chemicalbook.com/ShowSupplierProductsList727073/0_EN.htm
Company Name: Guangdong Wengjiang Chemical Reagent Co., Ltd.  
Tel: 0751-2886766 13927870850
Website: http://www.wj-chem.com
Tags:862129-72-4 Related Product Information
105-60-2

  • HomePage | Member Companies | Advertising | Contact us | Previous WebSite | MSDS | CAS Index | CAS DataBase | Privacy | Terms | About Us
  • All products displayed on this website are only for non-medical purposes such as industrial applications or scientific research, and cannot be used for clinical diagnosis or treatment of humans or animals. They are not medicinal or edible.
    According to relevant laws and regulations and the regulations of this website, units or individuals who purchase hazardous materials should obtain valid qualifications and qualification conditions.
  • Copyright © 2023 ChemicalBook All rights reserved.