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CAS No. : | 117391-49-8 | MDL No. : | MFCD00193241 |
Formula : | C9H10FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RSCLTSJQAQBNCE-UHFFFAOYSA-N |
M.W : | 183.18 | Pubchem ID : | 2764179 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.46 |
TPSA : | 63.32 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) : | -8.75 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | -1.87 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 1.52 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 0.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.06 |
Solubility : | 210.0 mg/ml ; 1.15 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.06 |
Solubility : | 2100.0 mg/ml ; 11.5 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.15 |
Solubility : | 1.31 mg/ml ; 0.00716 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
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% | With ammonium formate In ethanol for 7 h; Reflux | General procedure: To a solution of malonic acid (1.04g, 10mmol), ammonium formate (1.26g, 20mmol) in ethanol (50ml) was added aromatic aldehyde (10mmol). The resulting mixture was then refluxed for 7h. The reaction mixture was allowed to cool to room temperature and filtrated to yield the crude product. The crude product was further purified by recrystallization (95percent ethanol) to provide the product as a white solid. |
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