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CAS No. : | 796-77-0 | MDL No. : | MFCD16457562 |
Formula : | C19H23NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GSTOOYJSPRJGDO-UHFFFAOYSA-N |
M.W : | 297.39 | Pubchem ID : | 69931 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.32 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 89.74 |
TPSA : | 29.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.27 cm/s |
Log Po/w (iLOGP) : | 3.49 |
Log Po/w (XLOGP3) : | 4.01 |
Log Po/w (WLOGP) : | 3.64 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 4.08 |
Consensus Log Po/w : | 3.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.09 |
Solubility : | 0.0244 mg/ml ; 0.0000821 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.33 |
Solubility : | 0.0138 mg/ml ; 0.0000465 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.32 |
Solubility : | 0.000141 mg/ml ; 0.000000474 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.14 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
8.32 g | With tetrabutylammomium bromide In acetone at 30 - 40℃; for 4.16667 h; | (1) In a 250 ml three-necked flask equipped with a magnetic stirrer, a thermometer, a dropping funnel, and a condenser, 70 ml of acetone and 8.65 g (0.0437 mol) of 4-hydroxybenzophenone were added.Then pretreated 36.33g (0.1453mol exchange capacity)The D201FC exchange resin was added to a three-necked flask and stirred for heating.0.1 g of tetrabutylammonium bromide was added to the system.The system was heated to 30-40 °C.At this temperature, 5 g (0.0291 mol) of diethylaminochloroethane hydrochloride was added to the system and the addition was completed within ten minutes.Stirring was continued with stirring, and the reaction was monitored by HPLC, and the reaction was completed after 4 hours.Filtration was carried out, and the filtrate was distilled under reduced pressure to give about 15 g of a yellow oil. (2) To the oil was added 30 ml of methanol to dissolve, then 3.6 g of concentrated hydrochloric acid was added, and finally 45 ml of diethyl ether was added, which was formed as a white solid, and the upper liquid was pale yellow.Filter and wash the filter cake with ether. The finally obtained white solid was dissolved in 20 ml of water, and then adjusted to pH = 8 to 11 with a 2N sodium hydroxide solution of about 30 ml. (3) Extracted three times with methyl tert-butyl ether, 50 ml each time, and the organic phase was combined, washed once with saturated brine, and dried over 15 g of anhydrous sodium sulfate.After suction filtration and rotary evaporation, 8.32 g of 4-[2-(N,N-diethylamino)ethoxy]benzophenone was obtained.The yield was 96.27percent based on diethylaminochloroethane hydrochloride and the purity was 99.08percent. |
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