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CAS No. : | 13451-79-1 | MDL No. : | MFCD08059539 |
Formula : | C7H4FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KXMRAGBOYTUYGL-UHFFFAOYSA-N |
M.W : | 153.11 | Pubchem ID : | 287208 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.79 |
TPSA : | 46.0 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) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 1.26 |
Log Po/w (WLOGP) : | 1.68 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 1.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.19 |
Solubility : | 0.992 mg/ml ; 0.00648 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.82 |
Solubility : | 2.29 mg/ml ; 0.015 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.08 |
Solubility : | 0.126 mg/ml ; 0.000824 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
90% | at 80℃; for 5 h; Inert atmosphere | General procedure: The intermediates 4 were prepared as previously described [36] with some modification. Under the atmosphere of nitrogen, starting material aminophenol (1 equiv.) and N,N′-Carbonyldiimidazole (CDI) (1.2 equiv.) were mixed in DMF and stirred 80°C for 5h. The reaction mixture was allowed to cool to room temperature and the water was added to quench the reaction. The mixture was and extracted with ethyl acetate to afford the crude product that was purified by flash column chromatography on silica gel to yield 4a-d. |
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