Methyl 4-oxocyclohexanecarboxylate
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Methyl 4-oxocyclohexanecarboxylate
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CAS No:
6297-22-9
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Formula:
C8H12O3
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Chemical Name:
Methyl 4-oxocyclohexanecarboxylate
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Synonyms:
Cyclohexanecarboxylic acid,4-oxo-,methyl ester;Methyl 4-oxocyclohexanecarboxylate;4-(Methoxycarbonyl)cyclohexanone;Methyl cyclohexanone-4-carboxylate;Methyl 4-ketocyclohexanecarboxylate;NSC 17321;Methyl 4-oxocyclohexane-1-carboxylate;2101561-37-7
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CAS No:
Description
Methyl 4-Oxocyclohexanecarboxylate is an intermediate for preparation of imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for treatment of sleep disorders.
Methyl 4-oxocyclohexanecarboxylate Basic Attributes
156.18
156.18
613-123-5
17321
DTXSID50280517
2918300090
Safety Information
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 4-oxocyclohexanecarboxylate Use and Manufacturing
The 4-hydroxy methyl ester from above (4.147 g; 26.21 mmol) was dissolved in 150 mL DCM and pyridinium chlorochromate (PCC) (8.476 g; 39.32 mmol) was added. The reaction mixture was allowed to stir at room temperature overnight. The reaction mixture was diluted with ether and decanted. Solvents were removed and the residue was purified by flash column chromatography using 25percent EtOAc in hexanes mixture as eluent. The product was obtained as a colorless oil (3.317 g; 81percent yield).Step 2: Methyl 4-oxocyclohexanecarboxylate 0.75 g of sodium acetate, 9.92 g of pyridine chlorochromate and 2.4 g of Celite were added to 50 mL of dichloromethane. 4.7 g of the methyl 4-hydroxycyclohexanecarboxylate prepared in step 1 was dissolved in 15 mL of dichloromethane, and then added dropwise to the above mixture at room temperature for 20 minutes, followed by stirring at room temperatrure for 7 hours. After the reaction, the residual solid was removed by filtration, and the organic layer was washed with 100 mL of water. The organic layer was dried by using anhydrous magnesium sulfate, concentrated and then separated by column chromatography (ethyl acetate: n-hexane = 1 :3) to obtain 1.9 g of the title compound. NMR(300MHz, CDC1
Methyl 4-Oxocyclohexanecarboxylate is an intermediate for preparation of imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for treatment of sleep disorders.
Computed Properties
Molecular Weight:156.18
XLogP3:0.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:156.078644241
Monoisotopic Mass:156.078644241
Topological Polar Surface Area:43.4
Heavy Atom Count:11
Complexity:164
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl 4-oxocyclohexanecarboxylate
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