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CAS No. : | 84539-22-0 | MDL No. : | MFCD00483251 |
Formula : | C8H10BrN3O | Boiling Point : | 382.8°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 244.09 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.46 |
TPSA : | 38.25 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) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | 0.98 |
Log Po/w (WLOGP) : | 0.69 |
Log Po/w (MLOGP) : | 0.64 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 1.38 mg/ml ; 0.00567 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.37 |
Solubility : | 10.4 mg/ml ; 0.0425 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.49 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
88% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; Inert atmosphere | A mixture of 4- (5-bromopyrimidin-2-yl) morpholine (2.01 g, 8.23 mmol) , bis (pinacolato) diboron (3.8 g, 15 mmol) , potassium acetate (2.5 g, 25 mmol) and Pd (dppf) Cl2(0.61 g, 0.83 mmol) in 1, 4-dioxane (30 mL) was stirred at 90 under N2overnight. The reaction mixture was cooled to rt and diluted with water (20 mL) . The resulting mixture was extracted with DCM (30 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 7/3 to give a white solid product (0.4 g, 88) .[1817]MS (ESI, pos. ion) m/z: 292.0 [M+1]+ |
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