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CAS No. : | 152152-19-7 | MDL No. : | MFCD00083529 |
Formula : | C9H5F3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PHIWFMZBVZFEQJ-OWOJBTEDSA-N |
M.W : | 202.13 | Pubchem ID : | 5708779 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.99 |
TPSA : | 37.3 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) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 2.18 |
Log Po/w (WLOGP) : | 3.35 |
Log Po/w (MLOGP) : | 3.15 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.65 |
Solubility : | 0.451 mg/ml ; 0.00223 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.6 |
Solubility : | 0.512 mg/ml ; 0.00253 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.4 mg/ml ; 0.00198 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
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 |
---|---|---|
With thionyl chloride; In dichloromethane; at 20.0℃; for 2.08h;Reflux; | B. 3-(3,4,5-Trifluoro-phenyl)-acryloyl chloride. A solution of<strong>[152152-19-7]3-(3,4,5-trifluoro-phenyl)-acrylic acid</strong> (Compound 1c) (purchased from Aldrich) (2.02 g, 10 mmol) in DCM (20 mL) was stirred at rt for 5 min, followed by addition of SOCl2 (1.5 mL, 20 mmol). The reaction mixture was heated at reflux for 2 h and evaporated to remove the volatiles. More DCM was added and evaporation again to provide the crude compound 1d for the next step without further purification. |
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