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CAS No. : | 87427-57-4 | MDL No. : | N/A |
Formula : | C8H5Br2ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBQWUOVRWLPTKR-UHFFFAOYSA-N |
M.W : | 312.39 | Pubchem ID : | 58302329 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.22 |
TPSA : | 17.07 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) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 3.9 |
Log Po/w (WLOGP) : | 3.68 |
Log Po/w (MLOGP) : | 3.51 |
Log Po/w (SILICOS-IT) : | 4.02 |
Consensus Log Po/w : | 3.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.47 |
Solubility : | 0.0105 mg/ml ; 0.0000337 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.96 |
Solubility : | 0.0345 mg/ml ; 0.00011 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.05 |
Solubility : | 0.00276 mg/ml ; 0.00000883 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-H335-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
87% | With copper(ll) bromide In ethyl acetate at 80℃; Inert atmosphere | In a two necked round bottom flask equipped with a reflux condenser under an argon atmosphere was added CuBr2 (955 mg, 4.18 mmol) and EtOAc (10 mL). The suspension was stirred during 20 minutes. The 4-bromo-3- methylacetophenonone (500 mg, 2.14 mmol) pre-dissolved in EtO Ac (10 mL) was added to the mixture and heated at 80°C during one hour. A new equivalent of CuBr2 (460 mg, 2.06 mmol) was added and the reaction was stirred at 80°C overnight. The suspension was cooled down, filtered through a Celite pad and washed with EtO Ac. The filtrate was washed with a saturated NaHCO3 solution. The organic layer was dried over Na2SO4, filtered and evaporated under vacuum. Purification by silica gel flash chromatography (PE/EtOAc 4: 1) afforded the product (582 mg, 87percent) as a yellow viscous oil. NMR (300 MHz, CDC13) δ 8.06 (d, J = 2.1 Hz, 1H, Har), 7.77 (d, J = 8.5 Hz, 1H, Har), 7.71 (dd, J = 8.4, 2.0 Hz, 1H, Har), 4.38 (s, 2H, CH2). 13C NMR (75 MHz, CDC13) δ 134.7 (CH), 131.0 (CH), 128.3 (CH), 30.4 (CH2). HRMS (ESI) [M+H]+ C8H6Br2ClO: Calcd. 310.8468 found 310.8455. |
4.01 g | With tetra-N-butylammonium tribromide In tetrahydrofuran; methanol at 20℃; for 24 h; | To a stirred solution of 1 -(4-bromo-3-chloro-phenyl)ethanone (3.00 g, 12.85 mmol) in tetrahydrofuran (40 ml) and methanol (30 ml) was added tetrabutylammonium tribromide (6.32 g, 12.85 mmol) in tetrahydrofuran (20 ml) at room temperature. The reaction mixture was stirred for 24 hours at room temperature. The reaction mixture was evaporated under reduced pressure. The residue was dissolved in ethyl acetate (100 ml) and washed with water (2 x 50 ml). The organic phase was dried over magnesium sulfate, filtered and concentrated to afford 2-bromo-1 -(4-bromo-3-chloro-phenyl)ethanone (4.01 g) as a yellow oil. The product was used in the next step without further purification. |
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