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CAS No. : | 7083-19-4 | MDL No. : | MFCD02261770 |
Formula : | C9H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CJVIGQCGJUDKOE-UHFFFAOYSA-N |
M.W : | 150.17 | Pubchem ID : | 591398 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.29 |
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) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 2.0 |
Log Po/w (XLOGP3) : | 1.88 |
Log Po/w (WLOGP) : | 1.82 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 2.44 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 0.89 mg/ml ; 0.00593 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.05 |
Solubility : | 1.33 mg/ml ; 0.00882 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.216 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.11 |
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 |
---|---|---|
97% | With tetra(n-butyl)ammonium hydroxide; sodium hydroxide In dichloromethane; water at 20℃; for 3 h; | Stepi : 2-hydroxy-5-methylbenzaldehyde [613-84-3] was suspended in 5ml of dichloromethane and 5 ml of water. 1.47 ml (4.4 mmol, 3 eq.) of sodium hydroxide 1 N and 1.52 g (2.94 mmol, 2 eq.) of tetrabutyl ammonium hydroxide 50percent, then iodomethane (457 μl, 5 eq.) were added to the solution. The mixture was stirred 3h at room temperature. The reaction mixture was extracted 3 times with dichloromethane, the combined organic layers were washed with brine, dried with anhydrous MgSO4, filtered and concentrated in vacuo. The residue was purified by flash chromatography on silica gel (cyclohexane / ethyl acetate 9/1 ) to give 215 mg (yield 97percent) of 2-methoxy-5-methylbenzaldehyde. |
89% | Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5 h; Stage #2: at 20℃; |
General procedure: To a solution of the hydroxy-methylbenzaldehyde (34 mg,0.25 mmol) in anhydrous DMF (6.0 mL), K2CO3 (35 mg,0.25 mmol) was added and the mixture was stirred at room temperaturefor 30 minutes. Then, methyl iodide (30 μL, 68 mg,0.5 mmol) was added and the reaction was stirred at room temperatureovernight. The reaction was quenched by the additionof distilled water, and the aqueous phase was extracted threetimes with ethyl acetate. The combined organic phases weredried with MgSO4 and concentrated in vacuo. The residue waspurified by column chromatography on silica gel. |
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