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CAS No. : | 63388-44-3 | MDL No. : | MFCD26960957 |
Formula : | C17H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CMYQQADDUUDCCA-UHFFFAOYSA-N |
M.W : | 275.26 | Pubchem ID : | 509070 |
Synonyms : |
|
Chemical Name : | 2-Phenylnaphtho[2,3-d]oxazole-4,9-dione |
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 75.25 |
TPSA : | 60.17 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.42 cm/s |
Log Po/w (iLOGP) : | 2.19 |
Log Po/w (XLOGP3) : | 3.61 |
Log Po/w (WLOGP) : | 3.12 |
Log Po/w (MLOGP) : | 1.37 |
Log Po/w (SILICOS-IT) : | 3.94 |
Consensus Log Po/w : | 2.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.35 |
Solubility : | 0.0122 mg/ml ; 0.0000443 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.56 |
Solubility : | 0.00757 mg/ml ; 0.0000275 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.6 |
Solubility : | 0.0000691 mg/ml ; 0.000000251 mol/l |
Class : | Poorly soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-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 |
---|---|---|
65% | at 90℃; for 2 h; | 2-phenylnaphtho[2,3-d]oxazole-4,9-dione (A) Intermediate 3 (500 mg, 1.0 eq), trimethylorthobenzoate (3.6 mL, 8.0 eq) and PPTS (66 mg, 0.1 eq) were combined and heated at 90° C. (oil bath) for 2 hours at which point LC-MS analysis indicated complete consumption of starting material. The reaction mixture was diluted with Et2O and the resulting yellow ppt collected and washed with Et2O and EtOAc and dried to yield desired product (472 mg, 65percent) as a bright yellow fluffy solid. 1H NMR (400 MHz, CDCl3): δ 7.53-7.62 (3H, M), 7.81 (2H, dd, J=3.5, 5.9), 8.25 (1H, dd, J=3.3, 5.7), 8.29 (1H, dd, J=3.1, 5.9), 8.31-8.34 (2H, M). LRMS (M+H)+: 276.19. |