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CAS No. : | 849062-36-8 | MDL No. : | MFCD06411355 |
Formula : | C7H8BBrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KKEPYOBFWSGWLQ-UHFFFAOYSA-N |
M.W : | 214.85 | Pubchem ID : | 16217686 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 48.93 |
TPSA : | 40.46 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) : | -6.28 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.88 |
Log Po/w (WLOGP) : | 0.44 |
Log Po/w (MLOGP) : | 1.37 |
Log Po/w (SILICOS-IT) : | 0.38 |
Consensus Log Po/w : | 0.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.69 |
Solubility : | 0.435 mg/ml ; 0.00202 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 0.956 mg/ml ; 0.00445 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.54 |
Solubility : | 0.627 mg/ml ; 0.00292 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
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 |
---|---|---|
86.5% | With dihydrogen peroxide; potassium hydroxide In water at 20℃; for 0.333333 h; | In a three-necked flask, 3-methyl 5-bromophenylboronic acid (15.0 g, 69.8 mmol) was added to potassium hydroxide (11.8 g,209.4 mmol) aqueous solution (100 mL) was slowly added 30percent hydrogen peroxide solution (57.0 mL) and reacted at room temperature for 20 min.After completion, 2 mol/L dilute hydrochloric acid was adjusted to pH=7, extracted with dichloromethane (50 mL×3), dried over anhydrous sodium sulfate, and filtered.The solvent was evaporated under reduced pressure to give 3-methyl-5-bromophenol as an oily liquid, 11.3 g, with a yield of 86.5percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.7% | With n-butyllithium In tetrahydrofuran at -78℃; for 2.5 h; Inert atmosphere | In a three-necked flask, 3,5-dibromotoluene (20.0 g, 80.0 mmol) was added to dry tetrahydrofuran (100 mL).Under N2 protection, cool down to -78°C and slowly add tert-butyllithium (5.1g, 80.0mmol), keeping the temperature at -78°C.Triisopropyl borate (22.6 g, 120.0 mmol) was added over 30 min and the reaction was incubated for 2 h. After the reaction is complete, add water to quench, 2mol/L dilutedHydrochloric acid solution was adjusted to pH=6, extracted with ethyl acetate (50 mL×3), dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure to remove the solvent.This was slurried with n-hexane (30 mL) and dried to give 15.6 g of 3-methyl-5-bromophenylboronic acid as a white solid. The yield is 90.7percent. |
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