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CAS No. : | 1161362-35-1 | MDL No. : | MFCD16036418 |
Formula : | C19H28BNO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FEZPAKAAFAMGRA-UHFFFAOYSA-N |
M.W : | 361.24 | Pubchem ID : | 59418692 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.63 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 105.38 |
TPSA : | 57.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.4 |
Log Po/w (WLOGP) : | 2.74 |
Log Po/w (MLOGP) : | 1.79 |
Log Po/w (SILICOS-IT) : | 1.88 |
Consensus Log Po/w : | 1.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.13 |
Solubility : | 0.0269 mg/ml ; 0.0000744 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.28 |
Solubility : | 0.0189 mg/ml ; 0.0000523 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.48 |
Solubility : | 0.0121 mg/ml ; 0.0000334 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.89 |
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 |
---|---|---|
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 70.0℃; for 2.0h; | Example 5; Synthesis of 2-(3-chloro-5-(3,4-dihydro-2H-benzo[b][l,4]oxazin-6-yl)phenyl)-N-(4-(2- methylpyridin-4-yl)phenyl)propanamideA vial was charged with 2-(3-bromo-5-chlorophenyl)-N-(4-(2-methylpyridin-4- yl)phenyl)propanamide (0.140 g, 0.33 mmol), tert-butyl 6-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-2,3-dihydrobenzo[b][l,4]oxazine-4-carboxylate (0.151 g, 0.419 mmol), sodium carbonate (0.064 g, 0.65 mmol), tetrakis(triphenylphosphine)palladium (0.0175 g, 0.016 mmol), water (0.4 mL) and dioxane (3.6 mL). The vial was capped and the reaction was heated to 70C. After two hours, the reaction mixture was cooled down and diluted with ethyl acetate and water. The organic portion was washed with an aqueous saturated solution of sodium bicarbonate, then with water and then brine. The organic layer was then dried with sodium sulfate, reduced and purified by column chromatography on silica gel using a gradient <n="111"/>of 40 to 100 % EtOAc in hexanes to give the Boc protected product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 85.0℃;Inert atmosphere; | General procedure: Step 34b: N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide (Compound 0602-107)[0334]To a solution of compound 0601-107 (2.5 g, 11.6 mmol) and bis(pinacolato)diboron (4.4 g, 17.5 mmol) in dioxane (100 mL) was added potassium acetate (3.4 g, 35 mmol) and PdCl2(dppf)2 (0.95 g, 1.1 mmol). The mixture was degassed with nitrogen and heated at 85 C. for overnight. The reaction mixture was concentrated under reduced pressure to afford the crude product, which purified by column chromatography (ethyl acetate in petroleum ether, 15% v/v) to give the compound 0602-107 (1.55 g, 51%) as a pink solid. LCMS: 262 [M+1]+. 1H NMR (400 MHz, DMSO-d6) delta 1.29 (s, 12H), 2.03 (s, 3H), 7.30 (s, 1H), 7.31 (d, J=2.0 Hz 1H), 7.73 (d, J=2.0 Hz, 1H), 7.89 (d, J=1.6 Hz, 1H), 9.93 (s, 1H). |
98% | With palladium bis[bis(diphenylphosphino)ferrocene] dichloride; potassium acetate; In 1,4-dioxane; at 85.0℃;Inert atmosphere; | General procedure: Compound in dioxane (100mL) 0601-107 (2.5g, 11.6mmol) and a solution of bis (pinacolato) diboron (4.4 g, 17.5 mmol), potassium acetate (3.4 g, 35 mmol) and and PdCl2 (dppf) 2 ( 0.95g, 1.1mmol) was added. The mixture was degassed with nitrogen and heated overnight at 85 C.. The reaction mixture was concentrated under reduced pressure to give the crude product, which was purified by column chromatography (petroleum ether in ethyl acetate, 15% v / v) to give the compound 0602-107 as a pink solid obtained (1.55 g, 51%). |
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