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CAS No. : | 699016-24-5 | MDL No. : | MFCD08741376 |
Formula : | C8H7FO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBKNUJGSSUDSSJ-UHFFFAOYSA-N |
M.W : | 154.14 | Pubchem ID : | 10796956 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.28 |
TPSA : | 26.3 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) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 2.07 |
Log Po/w (MLOGP) : | 1.55 |
Log Po/w (SILICOS-IT) : | 2.39 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.99 |
Solubility : | 1.59 mg/ml ; 0.0103 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 3.71 mg/ml ; 0.0241 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.74 |
Solubility : | 0.282 mg/ml ; 0.00183 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.31 |
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 |
---|---|---|
Multi-step reaction with 3 steps 1: sodium hydride / dimethyl sulfoxide; mineral oil / 16 h / 0 - 50 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / ethanol; methanol; ethyl acetate / 16 h 3: PPA / 5 h / 100 °C |
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