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CAS No. : | 351422-73-6 | MDL No. : | MFCD03411948 |
Formula : | C7H8BNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WDGWHKRJEBENCE-UHFFFAOYSA-N |
M.W : | 164.95 | Pubchem ID : | 2737814 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 44.36 |
TPSA : | 83.55 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.52 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.3 |
Log Po/w (WLOGP) : | -1.53 |
Log Po/w (MLOGP) : | -0.54 |
Log Po/w (SILICOS-IT) : | -1.58 |
Consensus Log Po/w : | -0.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.91 |
Solubility : | 20.2 mg/ml ; 0.123 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.99 |
Solubility : | 16.7 mg/ml ; 0.101 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.87 |
Solubility : | 22.3 mg/ml ; 0.135 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
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 |
---|---|---|
64% | With cesium fluoride;Pd2dba3; In tetrahydrofuran; N,N-dimethyl-formamide; | b. Synthesis of 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-benzamide To a 100 mL round bottom flask was added toluene-4-sulfonic acid 8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl ester (0.75 g, 2 mmol), 3-carbamoylphenyl boronic acid (0.36 g, 2.2 mmol), Pd2dba3 (0.055 g, 0.06 mmol), 1,5-bis(diphenylphosphino)pentane (0.053 g, 0.12 mmol) and CsF (0.91, 6 mmol). The reaction mixture was purged with nitrogen for 5 min, and THF (8 mL)and 1.5 mL DMF (1.5 mL) were added. The suspension was stirred at room temperature and purged with nitrogen for another 5 min, then heated to 68 C. After 21 h at 68 C., the reaction mixture was cooled to room temperature and partitioned between EtOAc (20 mL) and 1 N NaOH (20 mL). The organic layer was washed with 1:1 brine:water (2*20 mL) and dried over Na2SO4. The organic layer was concentrated to 7 to 8 mL, resulting in a slurry that was filtered to provide the title compound (0.41 g, 64% yield) as off-white solids. (m/z): [M+H]+ calcd for C21H22N2O, 319.18; found 319.4. |
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