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CAS No. : | 93249-62-8 | MDL No. : | MFCD00075249 |
Formula : | C8H5F3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WQUZBERVMUEJTD-UHFFFAOYSA-N |
M.W : | 206.12 | Pubchem ID : | 1268058 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.54 |
TPSA : | 46.53 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 : | No |
Log Kp (skin permeation) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 1.47 |
Log Po/w (XLOGP3) : | 2.08 |
Log Po/w (WLOGP) : | 3.36 |
Log Po/w (MLOGP) : | 0.98 |
Log Po/w (SILICOS-IT) : | 2.09 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.55 |
Solubility : | 0.584 mg/ml ; 0.00283 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.69 |
Solubility : | 0.424 mg/ml ; 0.00206 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.4 |
Solubility : | 0.813 mg/ml ; 0.00394 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.49 |
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 |
---|---|---|
81% | With boron tribromide In dichloromethane at -20 - 0℃; for 2 h; Inert atmosphere | [00244] Step A: BBr3 (85.2 g, 341 mmol) was added dropwise at -20°C under N2 to a solution of 2-methoxy-5-(trifluoromethoxy)benzaldehyde (50.0 g, 227 mmol) in DCM (500 mL). The reaction mixture was stirred at 0°C for 2 hours. The reaction mixture was worked up by adding ice chips, then the mixture was poured into saturated aqueous NaHC03 (300 mL), and extracted with DCM (3 X 400 mL). The combined organic layers were dried and concentrated to afford the crude product, which was purified by silica gel (hexanes: EtOAc = 20:1) to give 2- hydroxy-5-(trifluoromethoxy)benzaldehyde (38.0 g, 81.0percent yield). NMR (400MHz, CDC13) δ 10.97 (s, 1H), 9.87 (s, 1H), 7.43-7.38 (m, 2H), 7.02 (d, J = 8.0 Hz, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | Stage #1: With potassium carbonate In DMF (N,N-dimethyl-formamide) for 0.5 h; |
(Step 1) A 25 ml round-bottomed flask was charged with 1.0 g (4.85 mmol) of 2-hydroxy-5-(trifluoromethoxy)benzaldehyde, 8ml of dimethylformamide (DMF) and 738 mg (5.34 mmol) of potassium carbonate, the mixture was stirred for about 30 minutes, and then a solution of methyl iodide 758 mg (5.34 mmol)/DMF 2 ml was added thereto under ice-cooling. The mixture was stirred under ice-cooling for 1 hour and then at room temperature for 19 hours. To the reaction mixture was added 20 ml of ethyl acetate and 20 ml of water, the mixture was shaken and the organic layer was separated. The aqueous layer was extracted once again with 20 ml of ethyl acetate, and the organic layers were combined, and washed twice with 20 ml of water and then twice with 20 ml of brine. The organic layer was dried over MgSO4 (anhydrous) and concentrated under reduced pressure to obtain 1.0 g of 2-methoxy-5-(trifluoromethoxy)benzaldehydel (yield: 93percent).1H-NMR (CDCl3) δ: 3.96 (s, 3H), 7.02 (d, 1H, J=8.8Hz), 7.41 (d, 1H, J=9.2Hz), 7.69(1H, s, ), 10.44(1H, s). |
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