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CAS No. : | 4850-93-5 | MDL No. : | MFCD00791260 |
Formula : | C9H10N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XHHRFANWCYGWQW-UHFFFAOYSA-N |
M.W : | 194.19 | Pubchem ID : | 3627923 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.38 |
TPSA : | 74.92 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) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 1.46 |
Log Po/w (XLOGP3) : | 2.13 |
Log Po/w (WLOGP) : | 1.75 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | -0.42 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.707 mg/ml ; 0.00364 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.0898 mg/ml ; 0.000463 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.518 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
26% | at 20℃; | CH3CH2CONH(4-C6H4NO2) To a solution of 4-nitroaniline (7.5 mmol, 1.04 mg) in CH2Cl2 (30 mL) was added propionyl chloride (7.5 mmol, 0.70 mL) and the reaction mixture was stirred overnight at ambient temperature. The mixture was then filtered and the solvent of filtrate was removed in vacuum. The product was washed with hexane (10 mL). Compound N-(4-nitrophenyl)propionamide was obtained as a white powder after removal of hexane in vacuum. Yield 0.38 g (26percent). |
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