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CAS No. : | 98-22-6 | MDL No. : | MFCD00152389 |
Formula : | C10H12Br2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RZYQECXFRLRRJY-UHFFFAOYSA-N |
M.W : | 308.01 | Pubchem ID : | 252518 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.13 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.9 cm/s |
Log Po/w (iLOGP) : | 2.88 |
Log Po/w (XLOGP3) : | 4.62 |
Log Po/w (WLOGP) : | 4.21 |
Log Po/w (MLOGP) : | 4.14 |
Log Po/w (SILICOS-IT) : | 3.86 |
Consensus Log Po/w : | 3.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.94 |
Solubility : | 0.00357 mg/ml ; 0.0000116 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.77 |
Solubility : | 0.00523 mg/ml ; 0.000017 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.72 |
Solubility : | 0.00584 mg/ml ; 0.000019 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
90% | Stage #1: With toluene-4-sulfonic acid In methanol for 0.166667 h; Stage #2: With N-Bromosuccinimide In methanol for 0.416667 h; |
General procedure: A solution of the starting material (~10 mmol) and pTsOH (10 mol percent) in MeOH (1.0 mL per mmol starting material) was stirred for 10 min, then a solution of NBS (100 mol percent; recrystallized from H2O) in MeOH (0.1 M) was added dropwise over 20 min from a foiled reaction flask. The reaction mixture was stirred for a further 5 min and then concentrated in vacuo. The resultant residue was purified using column chromatography (CH2Cl2, or 1percent MeOH in CH2Cl2). 3.3. Characterization of Products2-Bromo-4-methylphenol (10) [23]: 10.1 mmol; 1.73 g (92percent); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: With toluene-4-sulfonic acid In methanol for 0.166667 h; Stage #2: With N-Bromosuccinimide In methanol for 0.416667 h; |
General procedure: A solution of the starting material (~10 mmol) and pTsOH (10 mol percent) in MeOH (1.0 mL per mmol starting material) was stirred for 10 min, then a solution of NBS (100 mol percent; recrystallized from H2O) in MeOH (0.1 M) was added dropwise over 20 min from a foiled reaction flask. The reaction mixture was stirred for a further 5 min and then concentrated in vacuo. The resultant residue was purified using column chromatography (CH2Cl2, or 1percent MeOH in CH2Cl2). 3.3. Characterization of Products2-Bromo-4-methylphenol (10) [23]: 10.1 mmol; 1.73 g (92percent); |
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