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CAS No. : | 60677-14-7 | MDL No. : | MFCD06204298 |
Formula : | C16H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LBKYKBFMRILRCT-UHFFFAOYSA-N |
M.W : | 242.27 | Pubchem ID : | 15674478 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.04 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.51 cm/s |
Log Po/w (iLOGP) : | 3.13 |
Log Po/w (XLOGP3) : | 4.6 |
Log Po/w (WLOGP) : | 3.66 |
Log Po/w (MLOGP) : | 3.32 |
Log Po/w (SILICOS-IT) : | 3.31 |
Consensus Log Po/w : | 3.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.4 |
Solubility : | 0.00957 mg/ml ; 0.0000395 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.07 |
Solubility : | 0.00206 mg/ml ; 0.0000085 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.14 |
Solubility : | 0.00175 mg/ml ; 0.00000721 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.16 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
76% | at 20℃; | INTERMEDIATE 72 - PREPARATION of Ethyl 3-phenoxybenzoate. A mixture of ethyl 3-hydroxybenzoate (0.200 g; 1.20 mmol), benzeneboronic acid (0.294 g; 2.41 mmol), copper acetate (0.437 g; 2.41 mmol) and pyridine (0.195 mL; 2.42 mmol) in dichloromethane (8 mL) was stirred at room temperature overnight. The reaction mixture was filtered and concentrated in vacuo. The crude mixture was purified by flash chromatography on silica gel (eluent 5 to 35 percent ethyl acetate in heptane) to yield 0.222 g (76percent) of the title compound as a colourless oil. 1 H NMR (DMSO-d6) δ 7.73 (d, 1 H), 7.52 (t, 1 H), 7.44-7.41 (m, 3H), 7.31 (dd, 1 H), 7.21 (t, 1 H), 7.07 (d, 2H), 4.29 (q, 2H), 1.29 (t, 3H) |
76% | With pyridine; copper diacetate In dichloromethane at 20℃; | A mixture of ethyl 3-hydroxybenzoate (0.200 g; 1.20 mmol), benzeneboronic acid (0.294 g; 2.41 mmol), copper acetate (0.437 g; 2.41 mmol) and pyridine (0.195 mL; 2.42 mmol) in dichloromethane (8 mL) was stirred at room temperature overnight. The reaction mixture was filtered and concentrated in vacuo. The crude mixture was purified by flash chromatography on silica gel (eluent 5 to 35percent ethyl acetate in heptane) to yield 0.222 g (76percent) of the title compound as a colourless oil. [0686] 1H NMR (DMSO-d6) δ 7.73 (d, 1H), 7.52 (t, 1H), 7.44-7.41 (m, 3H), 7.31 (dd, 1H), 7.21 (t, 1H), 7.07 (d, 2H), 4.29 (q, 2H), 1.29 (t, 3H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21% | With di-tert-butyl{2′-isopropoxy-[1,1′-binaphthalen]-2-yl}phosphane; potassium phosphate; bis(dibenzylideneacetone)-palladium(0) In toluene at 110℃; for 18 h; Inert atmosphere | General procedure: An oven-dried Schlenk tube was evacuated and backfilled with nitrogen. The Schlenk tube was charged with Pd(bda)2 (11.5 mg,0.02 mmol), L1 (13.7 mg, 0.03 mmol), K3PO4 (424.5 mg, 2 mmol), and toluene (1.0 mL). After stirring for 15 min, the solution of arylhalide (1.0 mmol) and phenol (1.2 mmol) in toluene (1.5 mL) was added. The septum was replaced with an inside reflux condenser, and then the reaction mixture was stirred for 18 h at 110 C. Then,the reaction mixture was cooled to room temperature and quenched with water (5 mL). After separating the organic phase, the aqueous phase was extracted with ethyl acetate (3 mL3), and the combined organic phase was dried over anhydrous Na2SO4. The solvent was concentrated under reduced pressure, and then the crude material was purified by column chromatography on silica gel |
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