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CAS No. : | 35853-41-9 | MDL No. : | MFCD00075091 |
Formula : | C11H5F6NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JIWHKBAFGFPZKM-UHFFFAOYSA-N |
M.W : | 281.15 | Pubchem ID : | 736140 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.57 |
TPSA : | 32.86 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 3.34 |
Log Po/w (WLOGP) : | 5.87 |
Log Po/w (MLOGP) : | 2.78 |
Log Po/w (SILICOS-IT) : | 4.6 |
Consensus Log Po/w : | 3.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.94 |
Solubility : | 0.0319 mg/ml ; 0.000114 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.71 |
Solubility : | 0.0552 mg/ml ; 0.000196 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.38 |
Solubility : | 0.00118 mg/ml ; 0.00000419 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
96% | at 150℃; for 6 h; Inert atmosphere | Phosphorous oxybromide (4 g, 14.2 mmol), under an argon atmosphere, was heated to 90 °C until complete dissolution of the solid. Compound 5 (4.08 g, 14.2 mmol) was added to this hot solution and the bath temperature was increased to 150 °C. After 6 h, the resulting mixture was allowed to cool to room temperature. The reaction mixture was quenched by addition of ice-cold water and the precipitate formed was filtered and washed with water to afford the expected compound 6a (4.70 g, 96percent) as a white solid. Rf 0.79 (cyclohexane/Et2O 5:1); mp: 60 °C; 1H NMR (300 MHz, CDCl3) δ 7.82 (t, J = 7.9 Hz, 1H), 8.11 (s, 1H), 8.22 (d, J = 7.3 Hz, 1H), 8.46 (d, J = 8.6 Hz, 1H), NMR data were in agreement with the lit.;13 13C NMR (125 MHz, CDCl3) δ 120.9 (q, J = 276.0 Hz), 122.0 (q, J = 2.0 Hz), 123.6 (q, J = 273.8 Hz), 128.9, 129.4, 129.8 (q, J = 30.8 Hz), 130.5 (q, J = 5.3 Hz), 131.5, 138.5, 144.5, 148.6 (q, J = 36.1 Hz); IR νmax = 1577, 1422, 1302, 1136, 1098, 1010, 876, 824 cm-1; GCMS (m/z): 343; HRMS calcd for C11H4BrF6NNa (M+Na)+ 365.9329, found 365.9346. |
96% | at 90 - 150℃; for 6 h; Inert atmosphere | 4-bromo-2,8-bis(trifluoromethyl)quinoline (6a)Phosphorous oxybromide (4 g, 14.2 mmol), under argon atmosphere, was heated to 90 °C until complete dissolution of the solid. 4-hydroxyquinoline 5 (4.08 g, 14.2 mmol) was added to this hot solution and the bath temperature was increased to 150 °C. After 6 h, the resulting mixture was cooled to room temperature. The reaction mixture was quenched by addition of ice-cold water and the precipitated formed was filtered and washed with water to afford the expected compound 6a (4.70 g, 96percent) as a white solid. Rf 0.79 (cyclohexane/Et20 5:1); mp: 60 °C; 1H NMR (300 MHz, CDCI3) δ 7.82 (t, J = 7.9 Hz, 1 H), 8. (s, 1 H), 8.22 (d, J = 7.3 Hz, 1 H), 8.46 (d, J = 8.6 Hz, 1 H), NMR data were in agreement with the lit.:[13]; 13C NMR (125 MHz, CDCI3) δ 120.9 (q, J = 276.0 Hz), 122.0 (q, J = 2.0 Hz), 123.6 (q, J = 273.8 Hz), 128.9, 129.4, 129.8 (q, J = 30.8 Hz), 130.5 (q, J = 5.3 Hz), 131.5, 138.5, 144.5, 148.6 (q, J = 36.1 Hz); IR umax=1577, 1422, 1302, 1 136, 1098, 1010, 876, 824 cm"1; GCMS (m/z): 343; HRMS calcd for C11H4BrF6NNa (M+Na)+ 365.9329, |
96% | at 150℃; for 6 h; Inert atmosphere | 4-bromo-2,8-bis(trifluoromethyl)quinoline (6a) Phosphorous oxybromide (4 g, 14.2 mmol), under argon atmosphere, was heated to 90 °C until complete dissolution of the solid. 5 (4.08 g, 14.2 mmol) was added to this hot solution and the bath temperature was increased to 150 °C. After 6 h, the resulting mixture was allowed to cool to room temperature. The reaction mixture was quenched by addition of ice-cold water and the precipitated formed was filtered and washed with water to afford the expected compound 6a (4.70 g, 96percent) as a white solid. Rf0.79 (cyclohexane/Et2O 5:1); mp: 60 °C; 1H NMR (300 MHz, CDCl3) δ 7.82 (t, J = 7.9 Hz, 1H), 8.11 (s, 1H), 8.22 (d, J = 7.3 Hz, 1H), 8.46 (d, J = 8.6 Hz, 1H), NMR data were in agreement with the lit.:[13]; 13C NMR (125 MHz, CDCl3) δ 120.9 (q, J = 276.0 Hz), 122.0 (q, J = 2.0 Hz), 123.6 (q, J = 273.8 Hz), 128.9, 129.4, 129.8 (q, J = 30.8 Hz), 130.5 (q, J = 5.3 Hz), 131.5, 138.5, 144.5, 148.6 (q, J = 36.1 Hz); IR Umax=1577, 1422, 1302, 1136, 1098, 1010, 876, 824 cm-1; GCMS (m/z): 343; HRMS calcd for C11H4BrF6NNa (M+Na)+365.9329, found 365.9346. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
23% | at 120℃; for 3 h; Inert atmosphere | 2-(Trifluoromethyl)aniline (0.54 mL, 4.3 mmol) and ethyl 4,4,4-trifluoro-3-oxobutanoate (0.62 mL, 4.3 mmol) was added to a round bottomed flask equipped with a large oval stirrer bar followed by polyphosphoric acid (4.0 g). The reaction mass was stirred at 120 °C for 3 h under N2. The gold brown sticky mass was then quenched with ice water (50 mL) and extracted with DCM (2 × 20 mL). The organic layer was dried over anhydrous MgSO4, filtered and concentrated under reduced pressure to offer the product as beige solid that did not require purification (0.27 g, 23 percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | at 80℃; for 5 h; Inert atmosphere; Reflux | 2,8-Bis(trifluoromethyl)quinoline-4-ol (0.25 g, 0.89 mmol) was dissolved in POCl3 (5 mL) and refluxed at 80 °C for 5 h under N2. The reaction was quenched with 30 mL ice water and extracted with DCM (2 ×20 mL). The organic layers were pooled, dried over anhydrous MgSO4, filtered and concentrated under reduced pressure to offer the product as pale yellow solid that was used as is for the next reaction (0.13 g,50 percent yield). |
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