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CAS No. : | 19088-73-4 | MDL No. : | MFCD00037480 |
Formula : | C10H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJQYTHQDUDCJEQ-UHFFFAOYSA-N |
M.W : | 187.15 | Pubchem ID : | 5393173 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.22 |
TPSA : | 74.23 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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 1.18 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | 0.41 |
Log Po/w (SILICOS-IT) : | 1.91 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.647 mg/ml ; 0.00346 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.423 mg/ml ; 0.00226 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.12 |
Solubility : | 0.141 mg/ml ; 0.000752 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H312-H315-H319-H332-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 |
---|---|---|
80% | With [bis(acetoxy)iodo]benzene In ethanol at 35 - 40℃; | General procedure: α-substituted ethyl acetate (1.0 mmol)and Phenyliododiacetate (1.0 mmol) was dissolved in ethanol (5 ml) with constant stirring. After 10 minutes benzaldehyde/salicylaldehyde (1.0 mmol), was added and the mixture was allowed to stir for appropriate time. Then the progress of the reaction was monitored by thin layer chromatography. After completion of reaction as indicated by TLC, ethanol was evaporated under reduce pressure. The product was extracted with ethyl acetate, dried over Na2SO4 and solvent was evaporated under reduce pressure. The residue obtained was recrystallized by ethyl acetate and hexane to product 3a-3h and 4a-4r. |
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