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CAS No. : | 28165-52-8 | MDL No. : | MFCD01851373 |
Formula : | C6H4Br2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GUXWVUVLXIJHQF-UHFFFAOYSA-N |
M.W : | 251.90 | Pubchem ID : | 34177 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.87 |
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 : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.55 cm/s |
Log Po/w (iLOGP) : | 2.17 |
Log Po/w (XLOGP3) : | 3.22 |
Log Po/w (WLOGP) : | 2.92 |
Log Po/w (MLOGP) : | 2.99 |
Log Po/w (SILICOS-IT) : | 2.74 |
Consensus Log Po/w : | 2.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.92 |
Solubility : | 0.03 mg/ml ; 0.000119 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.32 |
Solubility : | 0.121 mg/ml ; 0.000481 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.53 |
Solubility : | 0.0742 mg/ml ; 0.000294 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
41% | Stage #1: at 0℃; Stage #2: for 1 h; Heating / reflux |
Sodium nitrite (65.2 mmol) was added in several portions to a solution of 2,5- dibromobenzenamine (55.8 mmol) in trifluoroacetic acid (80 mL) at 0 °C. The resulting solution was added to a boiling solution of sodium sulfate (10 g) in 50percent sulfuric acid (120 mL) and the reaction mixture was maintained at reflux for 1 h. Then the product was steam-distilled and the distillate was extracted with dichloromethane (2 x 200 mL). The combined organic layers were dried (sodium sulfate) and concentrated to provide 2,5-dibromophenol in 41percent yield as a yellow solid. |
41% | Stage #1: at 0℃; Stage #2: for 1 h; Reflux |
3. Synthesis of 2,5-dibromophenol; Sodium nitrite (65.2 mmol) was added in several portions to a solution of 2,5-dibromobenzenamine (55.8 mmol) in trifluoroacetic acid (80 mL) at 0° C. The resulting solution was added to a boiling solution of sodium sulfate (10 g) in 50percent sulfuric acid (120 mL) and the reaction mixture was maintained at reflux for 1 h. Then the product was steam-distilled and the distillate was extracted with dichloromethane (2.x.200 mL). The combined organic layers were dried (sodium sulfate) and concentrated to provide 2,5-dibromophenol in 41percent yield as a yellow solid. |
41% | Stage #1: at 0℃; Stage #2: for 1 h; Reflux |
3. Synthesis of 2,5-dibromophenol.Sodium nitrite (65.2 mmol) was added in several portions to a solution of 2,5- dibromobenzenamine (55.8 mmol) in trifluoroacetic acid (80 mL) at 0 0C. The resulting solution was added to a boiling solution of sodium sulfate (10 g) in 50percent sulfuric acid (120 mL) and the reaction mixture was maintained at reflux for 1 h. Then the product was steam-distilled and the distillate was extracted with dichloromethane (2 x 200 mL). The combined organic layers were dried (sodium sulfate) and concentrated to provide 2,5-dibromophenol in 41percent yield as a yellow solid. |
41% | With sulfuric acid; sodium sulfate; trifluoroacetic acid; sodium nitrite In water at 0℃; Reflux | Sodium nitrite (65.2 mmol) was added in several portions to a solution of 2,5-dibromobenzenamine (55.8 mmol) in trifluoroacetic acid (80 mL) at 0° C. The resulting solution was added to a boiling solution of sodium sulfate (10 g) in 50percent sulfuric acid (120 mL) and the reaction mixture was maintained at reflux for 1 h. Then the product was steam-distilled and the distillate was extracted with dichloromethane (2.x.200 mL). The combined organic layers were dried (sodium sulfate) and concentrated to provide 2,5-dibromophenol in 41percent yield as a yellow solid. |
41% | Stage #1: at 0℃; Stage #2: With sulfuric acid; sodium sulfate In waterReflux |
3. Synthesis of 2,5-dibromophenol. Sodium nitrite (65.2 mmol) was added in several portions to a solution of 2,5- dibromobenzenamine (55.8 mmol) in trifluoroacetic acid (80 mL) at 0 0C. The resulting solution was added to a boiling solution of sodium sulfate (10 g) in 50percent sulfuric acid (120 mL) and the reaction mixture was maintained at reflux for 1 h. Then the product was steam-distilled and the distillate was extracted with dichloromethane (2 x 200 mL). The combined organic layers were dried (sodium sulfate) and concentrated to provide 2,5-dibromophenol in 41percent yield as a yellow solid. |
41% | With sulfuric acid; sodium sulfate; trifluoroacetic acid; sodium nitrite In water at 0℃; for 1 h; Reflux | Sodium nitrite (65.2 mmol) was added in several portions to a solution of 2,5-dibromobenzenamine (55.8 mmol) in trifluoroacetic acid (80 mL) at 0° C. The resulting solution was added to a boiling solution of sodium sulfate (10 g) in 50percent sulfuric acid (120 mL) and the reaction mixture was maintained at reflux for 1 h. Then the product was steam-distilled and the distillate was extracted with dichloromethane (2*200 mL). The combined organic layers were dried (sodium sulfate) and concentrated to provide 2,5-dibromophenol in 41percent yield as a yellow solid. |