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CAS No. : | 1090903-89-1 | MDL No. : | MFCD28641837 |
Formula : | C11H10BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XKKFXYZBTHKXGB-UHFFFAOYSA-N |
M.W : | 268.11 | Pubchem ID : | 59497608 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 62.18 |
TPSA : | 31.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 2.67 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 2.73 |
Log Po/w (MLOGP) : | 2.36 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 2.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.103 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.385 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.045 mg/ml ; 0.000168 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H317 | Packing Group: | |
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 |
---|---|---|
With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 3h; | 1.1 Step one The compound 3 a (1 g, 3.94 mmol) dissolved in DMF (10 ml) in, adding Mel (2.23 g, 15 . 74 mmol), in 0 °C in batches under the adding NaH (268 mg, 6 . 70 mmol), stirring at room temperature after adding the restoration 3 h. TLC detection after the reaction is complete, water and ethyl acetate extraction, the combined organic phase, saturated salt water washing, dried with anhydrous sodium sulfate, turns on lathe does get the crude product 1.15 g directly cast a step | |
With potassium carbonate In acetonitrile for 12h; Reflux; |
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