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CAS No. : | 38603-09-7 | MDL No. : | MFCD00093270 |
Formula : | C7H6Br2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BMZVDHQOAJUZJL-UHFFFAOYSA-N |
M.W : | 265.93 | Pubchem ID : | 181584 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.33 |
TPSA : | 9.23 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) : | -5.59 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 3.28 |
Log Po/w (WLOGP) : | 3.22 |
Log Po/w (MLOGP) : | 3.3 |
Log Po/w (SILICOS-IT) : | 3.18 |
Consensus Log Po/w : | 3.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.93 |
Solubility : | 0.031 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.15 |
Solubility : | 0.189 mg/ml ; 0.00071 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.23 |
Solubility : | 0.0156 mg/ml ; 0.0000587 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.36 |
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 |
---|---|---|
98% | Stage #1: With potassium carbonate In acetone at 20℃; for 0.5 h; Stage #2: at 60℃; for 3 h; |
Example 1 Preparation of 2,6-Dibromo-4-(6-(3-bromobenzyloxy)pyridazin-3-yl)phenol (compound 91) To a stirred solution of 2,6-dibromophenol (5.26 g, 20.9 mmol) in acetone (170 mL) was added anhydrous potassium carbonate (4.33 g, 31.3 mmol) and the mixture was stirred at room temperature for 30 min. Iodomethane (1.97 mL, 31.4 mmol) was then added and the mixture was heated at 60° C. for 3 h. The mixture was filtered and the filtrate was evaporated. The residue was partitioned between petroleum ether (40-60° C., 100 mL) and water (100 mL). The aqueous layer was further extracted with petroleum ether (40-60° C., 100 mL) and the combined organic extracts were washed with brine (50 mL), dried (MgSO4) and evaporated to leave 5.43 g (98percent) of the title compound as a colorless oil. 1H NMR δ (ppm)(CDCl3): 3.89 (3H, s), 6.86 (1H, t, J=8.02 Hz), 7.50 (2H, d, J=8.01 Hz). |
92% | Stage #1: With sodium hydride In N,N-dimethyl-formamide at 0℃; Inert atmosphere Stage #2: at 20℃; |
21.2) 2,6-dibromo-methoxy-benzene (intermediate 66); To a solution of 2,6-dibromo-phenol (30 g, 119.09 mmol) in DMF (160 ml) at O0C was added NaH (60percent, 5.72 g, 142.91 mmol) portionwise under argon. After 30 min methyl iodide (7.78 ml, 125.05 mmol) was added dropwise and the reaction mixture was stirred for 4 h at RT. The mixture was diluted with ethyl acetate (100 ml), washed with water (2x 200 ml) and brine (100 ml), dried over Na2SO4, and evaporated under reduced pressure. The crude product was purified by chromatography on silica gel (eluent: AcOEt/cyclohexane 1/4). Yield: 29.08 g, 92 percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With potassium carbonate; dimethyl sulfate In n-heptane; ethyl acetate; acetonitrile | 2,6-Dibromoanisole (1): A mixture of 2,6-dibromophenol (25 g, 0.099 mol), powder potassium carbonate (28 g, 0.2 mol, 2 equiv) and dimethyl sulfate (12.6 g, 0.099 mol) in acetonitrile (400 mL) was kept at reflux with good stirring for 4 hr. After cooling, the solids were removed by filtration and the solvent was removed in a rotary evaporator. The residue was taken in 2:1 heptane/ethyl acetate mixture (800 mL) and washed with water (2*400 mL). The organic layer was dried over sodium sulfate, filtered and the solvent was removed in a rotary evaporator, leaving almost pure 1 (15.5 g, 96percent). |
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