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CAS No. : | 76041-79-7 | MDL No. : | MFCD12546486 |
Formula : | C6H3BrF3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OPLCXLXORZDTMX-UHFFFAOYSA-N |
M.W : | 241.99 | Pubchem ID : | 13491780 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.96 |
TPSA : | 33.12 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) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 2.41 |
Log Po/w (WLOGP) : | 3.72 |
Log Po/w (MLOGP) : | 2.08 |
Log Po/w (SILICOS-IT) : | 2.6 |
Consensus Log Po/w : | 2.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.16 |
Solubility : | 0.166 mg/ml ; 0.000688 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.75 |
Solubility : | 0.433 mg/ml ; 0.00179 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.19 |
Solubility : | 0.154 mg/ml ; 0.000638 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
80% | at 80℃; | Step 1 : 5-Bromo-3-(trifluoromethyl)pyridin-2(1 - )-one (P45a) To a solution of 3-(trifluoromethyl)pyridin-2(1 /-/)-one (25.0 g, 0.15 mol) in AcOH (300 mL) were added NaOAc (15.1 g, 0.18 mol) and dropwise Br2 (8.6 mL, 0.17 mol). Then the mixture was stirred at 80°C overnight, concentrated, diluted with sat aq. NaHC03 and extracted with EtOAc twice. The combined organic layers were washed with brine, dried over Na2S04, filtered, concentrated and purified by CC (PE/EA = 7/2) to give compound P45a (29.7 g, 80percent) as a white solid. |
14 g | With N-Bromosuccinimide; oxygen In tetrahydrofuran at 20℃; for 4 h; | To a solution of 3-(trifluoromethyl)-2(1H)-pyridinone (D15) (10 g) in tetrahydrofuran (THF) (100 mL) stirred in air at room temperature was added NBS (14.19 g) portionwise. The reaction mixture was stirred for 4 h, then diluted with water (100 mL), extracted with ethyl acetate (3*50 mL). The combined organic phases were dried over sodium sulphate and concentrated to give 5-bromo-3-(trifluoromethyl)-2(1H)-pyridinone (D16) (14 g) as yellow solid. MS (ES): C6H3BrF3NO requires 241; found 242.0 (M+H+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With H2O8S2*2H3N; C42H34F10IrN4(1+)*F6P(1-) In dimethyl sulfoxide at 40℃; for 0.5 h; Flow reactor; UV-irradiation | General procedure: In an oven-dried vial equipped with a magnetic stirrer and a PTFE septum, [Ir{dF(CF3)ppy}2](dtbpy)]PF6 (5.6 mg, 1 molpercent) was added to a mixture of the substrate (0.5 mmol, 1 equiv), CF3SO2Na (1.5 mmol, 3 equiv), and (NH4)2S2O8 (0.5 mmol, 1 equiv) in DMSO (5 mL). The solution was pumped into the Vapourtec photoreactor (fluoropolymer tube, 1.3 mm i.d., 10 mL) and the liquid flowrate was set at 0.33 mL/min (30 min residence time). The reactor was irradiated with 54 blue LEDs (450 nm, total power 24 W). The reaction mixture collected from the outlet was diluted with H2O and extracted with Et2O (3×). The combined organic layers were washed with brine, dried over MgSO4, and concentrated in vacuo. The crude was then pre-adsorbed onto silica, dried in vacuo, and purified by flash chromatography to yield the trifluoromethylated product. |
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