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CAS No. : | 942189-65-3 | MDL No. : | MFCD09999083 |
Formula : | C9H6BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SYODETQANLEOFO-UHFFFAOYSA-N |
M.W : | 236.07 | Pubchem ID : | 53486981 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.96 |
TPSA : | 38.67 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) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 1.82 |
Log Po/w (WLOGP) : | 2.3 |
Log Po/w (MLOGP) : | 1.12 |
Log Po/w (SILICOS-IT) : | 2.65 |
Consensus Log Po/w : | 2.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.07 |
Solubility : | 0.202 mg/ml ; 0.000856 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.25 |
Solubility : | 1.32 mg/ml ; 0.0056 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.66 |
Solubility : | 0.00521 mg/ml ; 0.0000221 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
85% | With caesium carbonate In methanol; water; tolueneHeating / reflux | A mixture of 2-bromopyrimidine (0.43g,2.70mmol), 2-bromopyridine-5-boronic acid (0.55g,2.72mmol), tetrakis(triphenylpnosphine)palladium(0) (3OOmg, 0.259mmol), cesium carbonate (1.15g, 3.03mmol) was stirred in MeOH/toluene/water (15ml, 1/1/1) at reflux temperature overnight. The reaction was cooled to room temperature and diluted with EtOAc (200ml) and water (50ml). The organic layer was separated, dried over MgSd, filtered and solvent evaporated yielding a residue which was purified on silica gel eluting with 25percent v/vEtOAc/hexanes yielding product 76 as white solid. (0.55g, 85percent) ESMS (MH, 236). |
5% | With caesium carbonate In methanol; water; tolueneHeating / reflux | A mixture of 2-bromopyridine (0.43g,2.70mmol), 2-bromopyridine-5-boronic acid (0.55g,2.72mmol), tetrakis(triphenylphosphine)palladium(0) (3OOmg, 0.259mmol), cesium carbonate (1.15g, 3.03mmol) was stirred in MeOH/toluene/water (15ml, 1/1/1) at reflux temperature overnight. The reaction was cooled to room temperature and diluted with EtOAc (200ml) and water (50ml). The organic layer was separated, dried over MgSO4,filtered and solvent evaporated yielding a residue which was purified on silica gel eluting with 25percent v/vEtOAc/hexanes yielding product 76 as white solid. (0.55g, 5percent) ESMS (MH, 236). |
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