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CAS No. : | 75476-78-7 | MDL No. : | MFCD03659729 |
Formula : | C9H7Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZPZKSAJLIFPVSR-UHFFFAOYSA-N |
M.W : | 195.06 | Pubchem ID : | 2747571 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.09 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
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) : | -4.93 cm/s |
Log Po/w (iLOGP) : | 2.4 |
Log Po/w (XLOGP3) : | 3.61 |
Log Po/w (WLOGP) : | 2.91 |
Log Po/w (MLOGP) : | 3.5 |
Log Po/w (SILICOS-IT) : | 3.4 |
Consensus Log Po/w : | 3.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.77 |
Solubility : | 0.0333 mg/ml ; 0.000171 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.0984 mg/ml ; 0.000504 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.62 |
Solubility : | 0.0473 mg/ml ; 0.000243 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
95% | With toluene-4-sulfonic acid In benzene for 3 h; Reflux | 170g of compound 7,1.2L hydroxybenzenesulfonic, p-toluene sulfonic acid and 8g of the reaction in the bottle, the recirculation time is 3. After completion of the reaction, benzene is removed. Furthermore, in the refining of crude product flash chromatography, 148g compd. 8 (corallite oily substance) is obtained by the yield of 95percent. The reaction of the pathway of the following relationships. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64 g | at 20℃; for 12 h; | Next, 30percent H2O21.5L and 300 ml of formic acid is added during the reaction of the bottle, which is controlled from a temperature of 35 °C prepd. 40 °C in b Furthermore, with the added 148g of compound 8. The reaction mixture is stirred at room temperature for 12 hours. After that, a large amount of water is poured on the reaction, the precipitated solid white, which is filtered. Furthermore, the third port 3L 5L of 7percent aqueous sulfuric acid is added to the flask, then heated up to boiling. The white solid reaction is added to the bottle, attached to the distillation, 64g compd. 9 (white solid state) is obtained. The reaction of the pathway of the following relationships |
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