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CAS No. : | 62783-63-5 | MDL No. : | MFCD24688272 |
Formula : | C9H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GLBPQIPSSQUXNZ-UHFFFAOYSA-N |
M.W : | 170.21 | Pubchem ID : | 11126698 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.78 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.75 |
TPSA : | 43.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.86 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 2.08 |
Log Po/w (WLOGP) : | 1.31 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.01 |
Solubility : | 1.67 mg/ml ; 0.00982 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.62 |
Solubility : | 0.408 mg/ml ; 0.0024 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.34 |
Solubility : | 7.85 mg/ml ; 0.0461 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P210-P273-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-H302-H317-H319-H412 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium permanganate; sodium hydrogencarbonate; magnesium sulfate In water at 0 - 20℃; for 2 h; | To a solution of 1 -chloro-2-cyclohexylethyne (0.50 mmol, purchased at ChemSampCo, Inc.) in MeOH (5ml) was added a solution of NaHC03 (23 mg, 0.28 mmol) and MgS04 (135mg, 1 .10 mmol) in water (5ml) at 0°C. The mixture was stirred for 10 min vigorously before KMn04 (260 mg, 1 .70 mmol) was added. The mixture was allowed to come to rt and stirred at this temperature for 2h. The solids were removed by filtration through celite pad and washed with ethyl acetate. The organic phase was separated and the aqueous phase was extracted with ethyl acetate ( 3X 100ml). The combined organic phases were washed with brine (30ml) and dried over MgS04. The solution was concentrated and then flash chromatographed using Hexane: EtOAc 5:1 to afford the corresponding a-ketoesters. Methyl 2-cyclohexyl-2-oxoacetate. (78 mg, 90percent) was obtained as a solid. TLC (Hexane: EtOAc 5:1 ): Rf = 0.40 MS (ESI) m/z 171 .49 [M + H] \ calculated 171 .16 [M + H] +. |
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