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CAS No. : | 1206680-27-4 | MDL No. : | MFCD13184289 |
Formula : | C9H8BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BFWXLPUXNQYBML-UHFFFAOYSA-N |
M.W : | 247.06 | Pubchem ID : | 44558847 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.35 |
TPSA : | 26.3 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) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 2.55 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 3.38 |
Log Po/w (SILICOS-IT) : | 3.27 |
Consensus Log Po/w : | 3.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.43 |
Solubility : | 0.0924 mg/ml ; 0.000374 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.14 |
Solubility : | 0.177 mg/ml ; 0.000718 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.0 |
Solubility : | 0.0248 mg/ml ; 0.0001 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
Multi-step reaction with 3 steps 1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / 1,4-dioxane / 20 - 80 °C / Inert atmosphere 2.1: N-Bromosuccinimide; 1,1'-azobis (cyclohexanecarbonitrile) / tetrachloromethane / 80 °C / Inert atmosphere 3.1: potassium hydroxide / water / 2 h / 20 °C 3.2: pH 3 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / 1,4-dioxane / 20 - 80 °C / Inert atmosphere 2.1: N-Bromosuccinimide; 1,1'-azobis (cyclohexanecarbonitrile) / tetrachloromethane / 80 °C / Inert atmosphere 3.1: potassium hydroxide / water / 2 h / 20 °C 3.2: pH 3 4.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 1.5 h / 40 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / 1,4-dioxane / 20 - 80 °C / Inert atmosphere 2.1: N-Bromosuccinimide; 1,1'-azobis (cyclohexanecarbonitrile) / tetrachloromethane / 80 °C / Inert atmosphere 3.1: potassium hydroxide / water / 2 h / 20 °C 3.2: pH 3 4.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 1.5 h / 40 °C 5.1: triethylamine / dichloromethane / 0.58 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / 1,4-dioxane / 20 - 80 °C / Inert atmosphere 2.1: N-Bromosuccinimide; 1,1'-azobis (cyclohexanecarbonitrile) / tetrachloromethane / 80 °C / Inert atmosphere 3.1: potassium hydroxide / water / 2 h / 20 °C 3.2: pH 3 4.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 1.5 h / 40 °C 5.1: triethylamine / dichloromethane / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / 1,4-dioxane / 20 - 80 °C / Inert atmosphere 2.1: N-Bromosuccinimide; 1,1'-azobis (cyclohexanecarbonitrile) / tetrachloromethane / 80 °C / Inert atmosphere 3.1: potassium hydroxide / water / 2 h / 20 °C 3.2: pH 3 4.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 40 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In 1,4-dioxane at 20 - 80℃; Inert atmosphere; | Methyl 2-fluoro-3 -methyl-4-(4,4,5 ,5,-tetramethyl- 1,3 ,2-dioxaborolan-2-yl)benzoate: Mixed together methyl 4-bromo-2-fluoro-3-methylbenzoate (2.6 g, 10.52 mmol), potassium acetate (3.61 g, 36.8 mmol), and the dimer 4,4.4’,4’,5,5,5’,5’- octamethyl-2-2’bis(1,3,2-dioxaborolane (4.01 g, 1 5.79 mmol) in anhydrous DioxanemL) in a RB flask. The mixture was evacuated and backfilled with argon three times and stirred at room temperature. To this mixture, Pd(dppl)2C12.DCM was addedevacuated and backfihled the mixture with argon three times ai.d heated the mixture80 °C overnight. The dark colored reaction mixture was cooled, filtered through a short pad of celite and removed the solvenL Water and EtOAc were added and extracted the mixture. The organic fractions collected, dried over anhy MgSO4, filtered and removed the solvent. The crude mixture was adsorbed on silica and purified by column chromatography to get the title compound SKC-09-03 1 (2.8 g. 90% yield). ‘H NMR (400 MHz, CDC13) ö 7.81 7.60 (m. 1H). 7.54 (d. J 7.8 Hz, 1H, 3.92 (s, 3H), 2.62-2.31 (m, 3H), 1.36 (s, 12H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With diisobutylaluminium hydride In toluene at -78 - 0℃; for 1.25h; | A.1.105.7 A. 1.105.7. (4-Bromo-2-fluoro-3-methylphenyl)methanol To a cooled (-78°C) solution of methyl 4-bromo-2-fluoro-3-methylbenzoate (2.000 g, 7.85 mmol) in anh. toluene (55 mL) is added dropwise a solution of diisobutylaluminum hydride (1 M in toluene, 23.6 mL, 23.6 mmol). The resulting mixture is further stirred at -78°C, under nitrogen, for 45 mm, and then at 0°C for 30 mm. The cooled RM is treated successively with water (22 mL) and with 2.8 N aq. NaOH (0.5 mL), and stirring is continued at RT for lh. EtOAc and water are added, the layers are separated and the aqueouslayer is extracted twice with EtOAc. The combined organic layers are dried over anh. MgSO4, filtered and concentrated under reduced pressure affording (4-bromo-2-fluoro-3-methylphenyl)methanol as a colorless solid that is further dried under high vacuum (1.700 g, 99%). LC-MS B: tR = 0.81 mm; no ionization. |
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