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CAS No. : | 53983-15-6 | MDL No. : | MFCD06199347 |
Formula : | C12H12N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VSCAOMUSYLNUIK-UHFFFAOYSA-N |
M.W : | 232.24 | Pubchem ID : | 4962898 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.43 |
TPSA : | 78.35 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.15 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 2.2 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.88 |
Solubility : | 0.306 mg/ml ; 0.00132 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.48 |
Solubility : | 0.077 mg/ml ; 0.000332 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.88 |
Solubility : | 0.0303 mg/ml ; 0.00013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.01 |
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 |
---|---|---|
89.11% | With hydroxylamine hydrochloride In ethanol for 12 h; Reflux | The ethyl ester obtained in Example phenylpropyl derivative 1 (12mmol), hydroxylamine hydrochloride (1.66g, 24mmol) and 70mLEthanol, heated at reflux for 12h, evaporated under reduced pressure to remove the ethanol stream. 50mL of ethyl acetate was then added and 10mL10percent sodium carbonate solution, the organic phase was separated, then washed with saturated brine, dried over anhydrous sodium sulfate, and ethyl acetate was evaporated under reduced pressure stream to yield a white powdery solid 2.48g. Yield 89.11percent. |
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