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CAS No. : | 63243-76-5 | MDL No. : | MFCD03428545 |
Formula : | C9H10BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PKWFESSNWKEZDP-UHFFFAOYSA-N |
M.W : | 244.09 | Pubchem ID : | 1515283 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.63 |
TPSA : | 52.32 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) : | -5.14 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 3.73 |
Log Po/w (WLOGP) : | 2.22 |
Log Po/w (MLOGP) : | 2.36 |
Log Po/w (SILICOS-IT) : | 2.0 |
Consensus Log Po/w : | 2.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.85 |
Solubility : | 0.0347 mg/ml ; 0.000142 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.52 |
Solubility : | 0.00736 mg/ml ; 0.0000302 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.38 |
Solubility : | 0.102 mg/ml ; 0.000419 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
44% | Reflux | Into a 100-mL 3 -necked round-bottom flask, were placed compound 1.1 (5 g, 23.14 mmol, 1.00 equiv) and ethanol (100 mL). Hydrogen chloride gas was introduced and resulting solution was refluxed overnight. The reaction was then quenched by the addition of saturated sodium bicarbonate and solvents were removed under vacuum. Crude was purified using flash column chromatography to provide 2.5 g (44percent) of compound 1.2 as a yellow solid. |
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