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CAS No. : | 1006-33-3 | MDL No. : | MFCD07780635 |
Formula : | C8H6BrFO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BQXROZQUDCJBBY-UHFFFAOYSA-N |
M.W : | 217.04 | Pubchem ID : | 22736080 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.29 |
TPSA : | 17.07 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 2.4 |
Log Po/w (WLOGP) : | 3.21 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 2.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.04 |
Solubility : | 0.2 mg/ml ; 0.000922 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.4 |
Solubility : | 0.864 mg/ml ; 0.00398 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.87 |
Solubility : | 0.0291 mg/ml ; 0.000134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.44 |
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 |
---|---|---|
97% | With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trichloroisocyanuric acid In dichloromethane at 0.2℃; for 4.5 h; | 1.2. Preparation ofl-(2-bromo-5-fluorophenyl)ethanone[0228] To a solution of l-(2-bromo-5-fluorophenyl)ethanol (53.4 g, 0.2438 moles) in dichloromethane (500 mL) at 0.20C was added trichloroiso-cyanuric acid (59.5 g, 0.256 moles, 1.05 eq). To the resulting suspension was added TEMPO (2,2,6,6- tetramethylpiperidine 1-oxyl; 188 mg, 1.20 mmol, 0.5 molpercent). The reaction mixture was allowed to stir at ice bath temperature until the oxidation was complete (HPLC, about 4.5 h). The resulting reaction mixture was diluted with MTBE (about 1300 mL) and washed with 1 N NaOH (2 x 250 mL), 1 N HCl containing potassium iodide (to remove TEMPO; 8 g KI in 1000 mL 1 N HCl; 2 x 250 mL), 1 N NaHCO3 containing sodium thiosulfate (to remove I2; 15 g Na2S2O3 in 1000 mL 1 N NaHCO3), 1 N HCl containing potassium iodide (1 x 200 mL), 1 N NaHCO3 containing sodium thiosulfate (2 x 200 mL), and brine (150 mL). After drying (anhydrous MgSO4), the solvent was removed at reduced pressure to give l-(2-bromo-5-fluorophenyl)ethanone as a pale amber liquid (52.96g, about 97 percent) in 98percent purity by HPLC, which was used in the next step without further purification. 1H- NMR (300 MHz, CDCl3) δ 7.59 (dd, J = 8.7, 4.9 Hz, IH), 7.19 (dd, J = 8.5, 3.0 Hz, IH), 7.04 (ddd, J = 9.1, 7.8, 3.0 Hz, IH), 2.64 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | Stage #1: for 4 h; Inert atmosphere; Reflux Stage #2: With hydrogenchloride; water In tetrahydrofuran; diethyl ether at 20℃; |
33a 33bTo a solution of 2-bromo-5-fluoro-benzonitrile 33a (10 g, 50 mmol) in dry tetrahydrofuran (100 mL) under nitrogen was added methylmagnesium bromide (3.2 M in ether, 19 mL, 60.0 mmol), and the resulting mixture was heated to reflux for 4 hours. The RM was then cooled down to RT, poured into a 2 N HCl solution (100 mL) and then diluted with methanol (100 mL). The resulting green solution was concentrated on a steam bath for 1 h at which point the organic solvents had been removed and the crude product had precipitated. The reaction mixture was then extracted with ethyl acetate, dried over MgSO4 and concentrated. The residue was purified by column chromatography using heptane and dichloromethane to give 4.88 g (45percent yield) of the desired product l-(2-bromo-5-fluorophenyl)ethanone 33b as a pink oil; m/z 218 [M+H]+. |
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