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CAS No. : | 1008-95-3 | MDL No. : | MFCD00052192 |
Formula : | C9H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SLJBMRSOKUTXDF-UHFFFAOYSA-N |
M.W : | 160.17 | Pubchem ID : | 517747 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.34 |
TPSA : | 52.05 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) : | 1.54 |
Log Po/w (XLOGP3) : | 1.32 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 0.44 |
Log Po/w (SILICOS-IT) : | 1.73 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.28 |
Solubility : | 0.846 mg/ml ; 0.00528 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.01 |
Solubility : | 1.55 mg/ml ; 0.00968 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.38 |
Solubility : | 0.066 mg/ml ; 0.000412 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.05 |
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% | With hydrogenchloride; tin In ethanol; water at 20℃; for 2 h; | To a solution of 5-(4-nitro-phenyl)-oxazole (500mg, 2.6mmol) in ethanol (10ml) was added tin (620mg, 5.2mmol), followed by dropwise addition of concentrated hydrochloric acid (ImI) and then the reaction was stirred at room temperature for 2hr. The reaction mixture was filtered and the filtrate evaporated to dryness. The resultant residue was diluted with water (10ml), basified with saturated bicarbonate solution, then extracted with ethyl acetate. The organic layer was separated, washed with water, dried and concentrated to dryness to yield 4-oxazol-5-yl-phenylamine (380mg, 90percent) as solid. |
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