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CAS No. : | 33166-77-7 | MDL No. : | MFCD03424809 |
Formula : | C11H11FO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MLABEWHVTXMKHP-UHFFFAOYSA-N |
M.W : | 210.20 | Pubchem ID : | 2063904 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.3 |
TPSA : | 43.37 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) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 2.38 |
Log Po/w (MLOGP) : | 2.02 |
Log Po/w (SILICOS-IT) : | 2.74 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.35 |
Solubility : | 0.938 mg/ml ; 0.00446 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.655 mg/ml ; 0.00312 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.52 |
Solubility : | 0.0638 mg/ml ; 0.000303 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
69% | With sodium hydride In toluene; mineral oil | General procedure: The substrate b-ketoesters 10 a–n were either purchased or synthesized following published procedures. Some benzoylacetates were commercially available. Ethyl 3-oxo-3-phenyl propanoate (10a) was purchased. The reaction of benzoylacetates 10 b–n was prepared as described in previous reports. 25–27 A solution of a substituted acetophenone 8 a–n (0.05 mol) dissolved in toluene (50 mL) was added dropwise to a solution containing diethyl carbonate (9) (0.10 mol) and sodium hydride (0.15 mol 60percent dispersion in mineral oil). The mixture was stirred at room temperature, and then refluxed for 30 min. The mixture was poured into ice water,acidified with glacial acetic acid, and extracted with EtOAc (3x100 mL). The EtOAc extract was then dried over anhydrous MgSO4. After removal of the solvent in vacuo, the crude products were purified by silica gel column chromatography eluting with dichloromethane to afford benzoylacetates 10 b–n. All synthetic compounds were in agreement with 1H NMR, 13C NMR, IR and mass spectroscopic data. |
58% | With sodium hydride In toluene; mineral oil for 0.333333 h; Reflux | General procedure: General procedure for the synthesis of ethyl 3-substituted-3-oxopropanoate (1 1-20) To a stirring suspension of NaH and CO(OEt)2 (10) in toluene was added dropwise a solution of substituted acetophenone (1-9) in toluene under reflux. The mixture was allowed to reflux and was stirred for 20 min after the addition was complete. When cooled to room temperature, the mixture was acidified with glacial HOAc. After ice-cold water was added, the mixture was extracted with toluene. The extract was then dried over anhydrous MgS04. After the toluene was evaporated in vacuo to give the corresponding substituted ethyl 3-phenyl-3-oxopropanoate |
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