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CAS No. : | 223137-87-9 | MDL No. : | MFCD16621090 |
Formula : | C17H16O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YBRDFCQKQVTQKX-UHFFFAOYSA-N |
M.W : | 252.31 | Pubchem ID : | 11379759 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 75.14 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.94 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 4.09 |
Log Po/w (WLOGP) : | 3.28 |
Log Po/w (MLOGP) : | 3.31 |
Log Po/w (SILICOS-IT) : | 3.91 |
Consensus Log Po/w : | 3.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.45 |
Solubility : | 0.00899 mg/ml ; 0.0000356 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.65 |
Solubility : | 0.00571 mg/ml ; 0.0000226 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.14 |
Solubility : | 0.00183 mg/ml ; 0.00000726 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | 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 |
---|---|---|
57 g | at 105℃; | To the above white powder was added8. 00 gTetrabutyl bromide Press,Then add 300.00 mL of 48percent hydrogen bromide solution,As for the 105 ° C oil bath,Reaction overnightAfter cooling, add 500. 00 mL of deionized water,Then add 500. 00 mL of dichloromethane,After stirring for 30 minutes,The organic phase is separated,And then to 500. 00 mL deionized water,500. 00 mL saturated aqueous sodium bicarbonate solution and 500. 00 mL saturated brine to wash the organic phase,Concentrated solvent to be applied,To obtain a pink powder,The powder was recrystallized from petroleum ether / ethyl acetate (8: 2, ν / ν)57 g of a white powder was obtained,The total yield was 45percent. Using a 48percent aqueous solution of HBr in which the demethylating agent is readily accessible, is easy to store, and the reaction is mild without having to be particularly low orParticularly high temperatures, and yields higher than other methods; the method of purifying intermediates and final products is recrystallization,No longer use the higher cost, solid waste more column chromatography separation and purification methods, and the amount of solvent used significantly reduced. |
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