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CAS No. : | 6328-74-1 | MDL No. : | MFCD00079779 |
Formula : | C14H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VARVNFDGRLLTCI-UHFFFAOYSA-N |
M.W : | 228.24 | Pubchem ID : | 239077 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 64.5 |
TPSA : | 46.53 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) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 2.98 |
Log Po/w (WLOGP) : | 3.11 |
Log Po/w (MLOGP) : | 2.8 |
Log Po/w (SILICOS-IT) : | 2.79 |
Consensus Log Po/w : | 2.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.0928 mg/ml ; 0.000407 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.62 |
Solubility : | 0.0547 mg/ml ; 0.00024 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.44 |
Solubility : | 0.00827 mg/ml ; 0.0000362 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
91% | Stage #1: With sodium hydroxide; water In ethanol at 20℃; for 5 h; Stage #2: With hydrogenchloride In water |
1 N-NaOH aqueous solution (7.8 mL) was added to an ethanol (20 mL) solution of methyl 4-phenoxyphenylacetate (948 mg, 3.9 mmol), and stirred for 5 hours at room temperature. The reaction solution was concentrated under reduced pressure, and 1 N hydrochloric acid aqueous solution (10 mL) was added. The precipitated white solid was filtered out and washed successively with water and ether to obtain 4-phenoxyphenylacetic acid (813 mg, 91percent) as a white solid. LC-MS 229 [M+H]+ 1H-NMR (300MHz, CDCl3); δ 6.92-7.01 (m, 4H), 7.10-7.14 (t, J=6.6Hz, 1H), 7.25-7.28 (d, J=8.4Hz, 2H), 7.35-7.41 (m, 2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With trifluorormethanesulfonic acid In methanol | EXAMPLE 8 4-Phenoxyphenylacetic acid The procedure of McKillop et al. (J. Am. Chem. Soc. 95, 3340 (1973}) was followed. To a solution of 40.5 g (91.1 mmol) of thallium trinitrate trihydrate (TTN) in 200 mL dry methyl alcohol was cautiously added 8 mL trifluoromethanesulfonic acid followed by 17.3 g (81.6 mmol) of 4-phenoxyacetophenone. After several minutes of stirring at 25° C., a white precipitate formed Stirring under argon atmosphere was continued for 6 hours. The reaction mixture was cautiously poured into 200 mL sat. K2 CO3 solution and extracted with two 200 mL portions of 1:1 ethyl acetate/hexane. The combined extracts were washed with three 100 mL portions of brine, dried over MgSO4, filtered, and concentrated to give 19.5 g of an oil. Distillation under high vacuum gave 15 g (69 mmol, 76percent yield) of a colorless oil, bp. 125°-128° C. at 20μ Hg; 1 H-NMR (CDCl3) ppm δ 7.34 (t, 2 H, J=7 Hz), 7.25 (d, 2 H, J=8 Hz), 7.11 (t, 1 H, J=7 Hz), 7.03-6.95 (m, 4 H), 3.71 (s, 3 H), 3.61 (s, 2 H). |
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