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CAS No. : | 876861-29-9 | MDL No. : | MFCD19441229 |
Formula : | C6H4BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NTMLYGHAJRXVMB-UHFFFAOYSA-N |
M.W : | 207.00 | Pubchem ID : | 11579356 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 38.15 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 1.65 |
Log Po/w (XLOGP3) : | 2.0 |
Log Po/w (WLOGP) : | 2.42 |
Log Po/w (MLOGP) : | 2.02 |
Log Po/w (SILICOS-IT) : | 2.0 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.83 |
Solubility : | 0.308 mg/ml ; 0.00149 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.691 mg/ml ; 0.00334 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.38 |
Solubility : | 0.853 mg/ml ; 0.00412 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
98% | With dihydrogen peroxide; sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 6.5 h; | [000236] To a solution of Compound C2 (40 g, 183 mmol) in THF (260 mL) was added dropwise aq. NaOH solution (0.05 N, 720 mL, 37 mmol) at 0 °C, and then 30percent> H202 solution (90 mL). The mixture was stirred for 2 h at rt and followed by the addition of a second portion of 30percent H202 (90 mL). After stirred for 4 h, it was cooled to 0 °C and aq. NaOH solution (2 N, 112 mL) was added until pH10~l 1 was reached, and then the mixture was stirred for 0.5 h and quenched with cone. HC1 at 0 °C to pH2~3. It was extracted with dichloromethane (250 mL x 3) and washed with brine (300 mL x 2), dried over Na2S04, and concentrated to give Compound C3 (37 g, yield 98percent) as a yellow oil. LC-MS (m/z): 205 [M- |
92% | With sodium hydroxide; water; dihydrogen peroxide In water at 20 - 30℃; for 2.08333 h; | To a 1 N aqueous solution of sodium hydroxide (230 mL, 0.23 mol), 5-bromo-3-fluoro-2-hydroxybenzaldehyde (45.0 g, 0.21 mol) was added at room temperature, and a 6percent hydrogen peroxide solution (225 mL) was added dropwise over five minutes at room temperature. After the reaction mixture was stirred at room temperature for two hours, a saturated aqueous solution of sodium thiosulfate (150 mL) was added thereto at room temperature. The mixture was extracted three times with ethyl acetate (450 mL), the organic layer was washed sequentially with a 1 N aqueous solution of hydrochloric acid (150 mL) and saturated saline, dried over anhydrous magnesium sulfate, and filtered through silica gel. The solvent was distilled off from the resultant filtrate under reduced pressure to give 39.0 g of the title compound (yield: 92percent). 1H-NMR (400 MHz, CDCl3) : 6.89 (1H, dd, J = 2,2 Hz), 6.85 (1H, dd, J = 9,2 Hz). |
82% | With dihydrogen peroxide; sodium hydroxide In tetrahydrofuran; water at 0℃; for 6 h; | To a solution of 3-fluoro-2-hydroxybenzaldehyde (5 g, 35.6 mmol) in MeCN (40mL) was added NBS (6.008 g, 36 mmol) and CH3CO2NH4 (270 mg, 3.56 mmol) at RT and the mixture was stirred at RT for 2 h, poured into H20 (30 mL) and extracted with EA (20 mL x 2). The organic layers were dried over anhydrous Na2SO4, filtered, concentrated in vacuo, and the residue purified by silica gel column chromatography (PE/EA = 8/1 to 4/1) to afford 5-bromo- 3-fluoro-2-hydroxybenzaldehyde (6.6 g, 85 percent) as a yellow solid. ‘H NMR (400 MI-Tz, DMSO10 d6) ö 11.24 (s, 1H), 10.22 (s, 1H), 7.84 (dd, J= 10.4 Hz, 2.4 Hz, 1H), 7.59 (dd, J 2.4 Hz, 1.6Hz, 1H). LC-MS: tR= 1.284 mm. |