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CAS No. : | 31526-71-3 | MDL No. : | MFCD18375406 |
Formula : | C11H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYPAEKCKAWMJED-UHFFFAOYSA-N |
M.W : | 194.23 | Pubchem ID : | 12773095 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.43 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 1.85 |
Log Po/w (WLOGP) : | 2.3 |
Log Po/w (MLOGP) : | 1.42 |
Log Po/w (SILICOS-IT) : | 2.56 |
Consensus Log Po/w : | 2.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.26 |
Solubility : | 1.06 mg/ml ; 0.00546 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 1.18 mg/ml ; 0.00607 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.4 |
Solubility : | 0.0779 mg/ml ; 0.000401 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-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 |
---|---|---|
90.4% | With potassium carbonate In N,N-dimethyl-formamide at 30 - 35℃; for 5 h; | Purified compound II (24.9 g; 0.15 mol) was dissolved in dimethylformamide (80 ml) at room temperature. Potassium carbonate (27.6 g; 0.20 mol) was added to the mixture, then ethyl bromide (18.0 g; 0.165 mol) was added at a temperature not higher than 35 °C while stirring and cooling. The mixture was stirred at 30 - 35 °C for 5 h, then cooled to below 10 °C, diluted with water (240 ml) and stirred at 0 - 10 °C for 2 h. The product was collected, washed with water (2x100 ml) and dried in vacuum at 40 °C until constant weight to obtain the product (26.32 g; 90.4 percent; HPLC purity: 99.8 A percent). |
86.5% | With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 4 h; | The compound of formula 1 0 · 25mol, DMF 400mL, 0 · 25mol potassium carbonate and 1-bromoethane was added 0 · 30mol 1L 4-neck flask, 25 ° C reaction 4h. The reaction mixture was poured into 600mL water, stirred, and extracted with EA (100 ml x 3), the combined organic phase was washed with saturated brine (100mLXl), dried over anhydrous magnesium sulfate, filtered, and the solvent was evaporated under reduced pressure to give a white solid. Slurried with 100mL hexane 10min, filtered, the filter cake was dried in vacuo at 40 ° C for 5h, to give a white solid, 42g a yield of 86.5percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.6% | With potassium carbonate In N,N-dimethyl-formamide at 30 - 35℃; for 5 h; | Purified compound II (29.9 g; 0.18 mol) was dissolved in dimethylformamide (90 ml) at room temperature. Potassium carbonate (34.8 g; 0.25 mol) was added to the mixture, and then ethyl iodide (31.2 g; 16.1 ml; 0.20 mol) was added at a temperature not higher than 35 °C while stirring and cooling. The mixture was stirred at 30 - 35 °C for 5 h, then cooled to below 10 °C, diluted with water (360 ml) and stirred at 0 - 10 °C for 2 h. The product was collected, washed with water (2x100 ml) and dried in a vacuum at 40 °C until constant weight to obtain the product (32.37 g; 92.6 percent; HPLC purity: 99.9 percent). |
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