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CAS No. : | 23676-09-7 | MDL No. : | MFCD00009116 |
Formula : | C11H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HRAQMGWTPNOILP-UHFFFAOYSA-N |
M.W : | 194.23 | Pubchem ID : | 90232 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.83 |
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) : | -4.93 cm/s |
Log Po/w (iLOGP) : | 2.8 |
Log Po/w (XLOGP3) : | 3.6 |
Log Po/w (WLOGP) : | 2.26 |
Log Po/w (MLOGP) : | 2.23 |
Log Po/w (SILICOS-IT) : | 2.43 |
Consensus Log Po/w : | 2.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.3 |
Solubility : | 0.0975 mg/ml ; 0.000502 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.018 mg/ml ; 0.0000927 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.41 |
Solubility : | 0.0749 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.54 |
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 |
---|---|---|
97.6% | With sodium hydroxide In water; xylene at 90℃; | EXAMPLE I 15 g (0.108 mole) of 4-hydroxybenzoic acid and 54.4 g (0.353 mole) of diethylsulfate were introduced into a glass flask containing xylene (75 ml). The mixture was heated to 90° C. The pH of mass was checked by a calibrated pH electrode immersed in the mass. The pH was maintained between 8-10 by drop wise addition under stirring of a 35percent aqueous NaOH solution [13.6 g (0.326 mole) NaOH flakes in 25 ml water] in 90 minutes. The mass is further stirred for 15 minutes after addition of NaOH. Then the mass was cooled to ambient temperature and 75 ml water was added. The upper organic phase containing the formed product was separated from the lower aqueous phase, washed with 2percent NaOH aqueous solution (75 ml) and finally with water. Evaporation of solvent gave 20.5 g (97.6percent) of p-ethoxy ethylbenzoate having purity 98.6percent by HPLC. |
71.4% | With sodium hydroxide In water; xylene at 90℃; for 0.25 - 1.75 h; | Example I15 g (0.108 mole) of 4-hydroxybenzoic acid and 54.4 g (0.353 mole) of diethylsulfate were introduced into a glass flask containing xylene (75 ml). The mixture was heated to 90 C. The pH of mass was checked by a calibrated pH electrode immersed in the mass. The pH was maintained between 8-10 by drop wise addition under stirring of a 35percent aqueous NaOH solution [13.6 g (0.326 mole) NaOH flakes in 25 ml water] in 90 minutes. The mass is further stirred for 15 minutes after addition of NaOH. Then the mass was cooled to ambient temperature and 75 ml water was added. The upper organic phase containing the formed product was separated from the lower aqueous phase, washed with <n="5"/>2percent NaOH aqueous solution (75 ml) and finally with water. Evaporation of solvent gave 20.5 g (97.6percent) of p-ethoxy ethylbenzoate having purity 98.6percent by HPLC; Comparative Experiment A15 g (0.108 mole) of 4-hydroxybenzoic acid and 54.4 g (0.353 mole) of diethylsulfate were introduced into a glass flask containing xylene (75 ml). The mixture was heated to 90 C. The pH of mass was checked by a calibrated pH electrode immersed in the mass. The pH was maintained between 6-7.5 by drop wise addition under stirring of a 35percent aqueous NaOH solution [13.6 g(0.326 mole) NaOH flakes in 25 ml water] in 30 minutes. The mass is further stirred for 15 minutes after addition of NaOH. Then the mass was cooled to ambient temperature and 75 ml water was added. The upper organic phase containing the formed product was separated from the lower aqueous phase, washed with 2percent NaOH aqueous solution (75 ml) and finally with water.Evaporation of solvent gave 15.3 g (72.8 percent) of p-ethoxy ethylbenzoate having purity 99.2 percent by HPLC.It appears that the lower pH causes the yield to drop with respect to the working Examples, where the pH was kept between 8 and 10.; Comparative Experiment B15 g (0.108 mole) of 4-hydroxybenzoic acid and 54.4 g (0.353 mole) of diethylsulfate were introduced into a glass flask containing xylene (75 ml). The mixture was heated to 90 C. The pH of mass was checked by a calibrated pH electrode immersed in the mass. The pH was maintained between 10.5 and 12 by drop wise addition of a 35percent aqueous NaOH solution [13.6 g (0.326 mole) NaOH flakes in 25 ml water]. The mass is further stirred for 15 minutes and cooled to ambient temperature. The mass was diluted by addition of 75 ml water. The upper organic phase containing the formed product was separated from the lower aqueous phase, washed with 2percent NaOH aqueous solution (75 ml) and finally with water. Evaporation of solvent gave 15.0 g (yield: 71.4percent) of p-ethoxy ethylbenzoate having purity 96.57percent by HPLC.It appears that the higher pH causes the yield to drop with respect to the working Examples, where the pH was kept between 8 and 10. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | at 120℃; for 4 h; | General procedure: In a 50 mL two-necked round-bottomed flask equipped with a magnetic stirring bar, a reflux condenser and a calcium chloride drying tube was placed nicotinic acid (1 g, 8.1 mmol) suspended in boron trifluoride etherate (10 mL). The reaction mixture was stirred and heated to 120 °C overnight during which the creamy reaction mixture changed into a brownish solution. Thin layer chromatography (hexane/ethyl acetate 3:1) revealed complete reaction. The cooled reaction mixture was diluted with water (25 mL) and extracted with ethyl acetate (3 x 10 mL). The combined organic extract was washed to the end of effervescence with a saturated solution of NaHCO3. The organic phase was dried over anhydrous Na2SO4 and concentrated in vacuo giving a crude yield of 1.11 g (92percent). |
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