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CAS No. : | 1201645-46-6 | MDL No. : | MFCD11878288 |
Formula : | C13H19BN2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ADPVUZOCOXRLMP-UHFFFAOYSA-N |
M.W : | 262.11 | Pubchem ID : | 57415705 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 75.03 |
TPSA : | 60.45 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.18 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.01 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 0.04 |
Log Po/w (SILICOS-IT) : | 0.91 |
Consensus Log Po/w : | 0.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.91 mg/ml ; 0.00729 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.87 |
Solubility : | 3.55 mg/ml ; 0.0135 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.01 |
Solubility : | 0.0254 mg/ml ; 0.0000968 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.97 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
92.1% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 100℃; Inert atmosphere; Industrial scale | A 1 L four-necked flask equipped with a magnetic stirrer, a thermometer, a reflux condenser and a bubbler was charged(0.23 mol) of 3-acetylamino-5-bromopyridine, 58.42 g (0.23 mol) of bis (pinacolato) diboron and 67.62 g (0.69 mol) of potassium acetate were added and 450 mL of dioxane was added. Under protection, 3.80 g (0.0051 mol) of ferrocenepalladium chloride was added, and the reaction was heated to 100 ° C. for 18-24 hours,TLC control to the end of the reaction, the temperature was precipitated solid, beating filtration, methanol was added 500mL dissolved, filtered and evaporated to dryness, add heptane beating, to give the product 55.40g, yield 92.1percent. |
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