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CAS No. : | 491595-36-9 | MDL No. : | MFCD08701726 |
Formula : | C13H13BO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZBZVBPYIBOLGCU-UHFFFAOYSA-N |
M.W : | 212.05 | Pubchem ID : | 23005382 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 66.67 |
TPSA : | 40.46 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) : | -5.59 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 1.34 |
Log Po/w (MLOGP) : | 2.15 |
Log Po/w (SILICOS-IT) : | 1.38 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.35 |
Solubility : | 0.0938 mg/ml ; 0.000442 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.0998 mg/ml ; 0.000471 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.2 |
Solubility : | 0.0134 mg/ml ; 0.0000632 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
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 |
---|---|---|
92% | With palladium diacetate; In water; isopropyl alcohol; at 27.0℃; for 1.0h; | General procedure: A 50 mL round-bottom flask was charged with a mixture of arylboronic acid (1.2 mmol), aryl halide (1 mmol), 2 mL distilled water and 2 mL of iso-propanol. To this mixture, 1 mol% of Pd(OAc)2 was added followed by the addition of the 0.3 g of rice straw ash. The whole reaction mixture was stirred for the required time resulting a black colored solution. The reaction was monitored by TLC and after completion of the reaction, the solution was extracted with ethylacetate (3x10 mL). The products were purified by column chromatography and finally confirmed by 1H and13C NMR spectroscopy. |
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