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CAS No. : | 627463-25-6 | MDL No. : | MFCD11846037 |
Formula : | C8H8BrF | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AFMZYBYSTYYOFO-UHFFFAOYSA-N |
M.W : | 203.05 | Pubchem ID : | 22641025 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.87 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.05 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.51 |
Log Po/w (WLOGP) : | 3.57 |
Log Po/w (MLOGP) : | 4.1 |
Log Po/w (SILICOS-IT) : | 3.71 |
Consensus Log Po/w : | 3.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.69 |
Solubility : | 0.0416 mg/ml ; 0.000205 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.19 |
Solubility : | 0.13 mg/ml ; 0.00064 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.33 |
Solubility : | 0.00959 mg/ml ; 0.0000472 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.5 |
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 |
---|---|---|
87% | With hydrogen In ethyl acetate | ;The yellow oil from step A (2.8 g, 10 mmol) was dissolved in Ethyl acetate (200 mL). Palladium-on-carbon (10percent, 250 mg) was added and the mixture was hydrogenated under 1 atmosphere until TLC showed complete reaction. The mixture was filtered and the filtrate was concentrated to give an oil. 2.4 g, 87percent. |
64% | With palladium 10% on activated carbon; hydrogen; acetic acid In ethyl acetate for 1 h; | 4-Bromo-2-ethenyl-1 -fluorobenzene (2.0 g, 9.2 mmol) (prepared according to Buettelmann, B. et al., PCT patent application WO 2003097637) was dissolved in EtOAc (4 ml_) and AcOH (0.2 mL). The reaction mixture was degassed with nitrogen and 10percent Pd/C (200 mg) was added and the mixture was further degassed for 2 minutes. The reaction mixture was evacuated and back filled with hydrogen gas and the reaction mixture was stirred under an atmosphere of hydrogen for 1 h. Reaction mixture was filtered through Celite. The filtrate was diluted with EtOAc (30 mL) and washed with sat. NaHC03 solution (2 x 20 mL). The organic layer was dried and concentrated under reduced pressure at 25 °C. The obtained residue was purified by silica gel chromatography (100-200 mesh) using hexane to afford the title compound (1.2 g, 64percent) as a colorless oil. |
62% | With hydrogen In ethyl acetate for 2 h; | 4-Bromo-1-fluoro-2-vinylbenzene (470 mg) was hydrogenated in EtOAc with 10percent Pd/C (100 mg) with a hydrogen balloon for 2.0 h. The Pd/C was removed by filtration. The filtrate was condensed to give 95A (290 mg, 62percent yield) as an orange oil. 1H NMR (400 MHz, CDCl3) δ ppm 1.22 (t, J=6.81 Hz, 3H) 2.63 (d, J=7.03 Hz, 2H) 6.88 (t, J=8.57 Hz, 1H) 7.25 (s, 1H) 7.32 (d, J=4.39 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24 g | With triethylsilane; boron trifluoride diethyl etherate In dichloromethane at 0 - 25℃; for 2 h; | To a solution of compound 31-2 (46.0 g, 210.0 mmol) and triethylsilane (48.8 g, 420.0 mmol, 66.9 mL) in DCM (500.0 mL) was added BF3.Et20 (59.6 g, 420.0 mmol, 51.8 mL) at 0°C. The mixture was stirred at 25°C for 2 h, concentrated, quenched by addition of (0767) Sat.NaHC03 (200 mL) at 0°C, and extracted with ethyl acetate (200 mL χ 3). The combined organic layers were washed with brine (200 mL χ 3), dried over Na2S04, filtered and concentrated. The residue was purified by column chromatography (Si02) to afford compound 31-3 (24.0 g). 1H MR (CHLOROFORM-^, 400MHz) δ 7.31 (dd, J= 2.2, 6.6 Hz, 1H), 7.27 - 7.21 (m, 1H), 6.87 (t, J= 9.2 Hz, 1H), 2.62 (q, J= 7.5 Hz, 2H), 1.20 (t, J= 7.6 Hz, 3H). |
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