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CAS No. : | 39250-90-3 | MDL No. : | MFCD02261755 |
Formula : | C10H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SNIGEINPLSDHBQ-UHFFFAOYSA-N |
M.W : | 164.20 | Pubchem ID : | 2758573 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.25 |
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) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 2.08 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 1.74 |
Log Po/w (SILICOS-IT) : | 2.93 |
Consensus Log Po/w : | 2.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.41 |
Solubility : | 0.644 mg/ml ; 0.00392 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.26 |
Solubility : | 0.898 mg/ml ; 0.00547 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.24 |
Solubility : | 0.0947 mg/ml ; 0.000577 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.09 |
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 |
---|---|---|
95% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18 h; | 3,5-Dimethyl-4-hydroxybenzaldehyde(1.54 g, 10.3 mmol), iodomethane (0.77 mL, 12.4 mmol), and K2CO3(1.71 g, 12.4 mmol) were stirred in DMF (10.0 mL) at room temperature.After 18 h, the reaction was extracted into EtOAc (100 mL) and washed with H2O (2x25 mL) and brine (25 mL), dried over Na2SO4, filtered, and concentrated.Flash chromatographic purification over silica (9:1 hexanes:EtOAc) afforded3,5-dimethyl-4-methoxybenzaldehydeas a white solid (1.60 g, 95percent).1H-NMR (500 MHz, CDCl3)d9.88 (s, 1H), 7.56 (s, 2H), 3.78 (s, 3H), 2.35 (s, 6H);13C-NMR (125 MHz, CDCl3)d191.69, 162.41, 132.25, 131.94, 130.73, 59.71, 16.19; GC-MS 163m/z[MH]+, C10H12O2requires 163; RP-HPLC: >99percent pure. |
61% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18 h; | To a solution of 4-hydroxy-3,5-dimethylbenzaldehyde (100mg, 0.67mmol) and potassium carbonate (111mg, 0.80mmol) in DMF (1.5mL) was added methyl iodide (50µL, 0.80mmol). The reaction mixture was stirred at room temperature for 18h. After complete turnover ethyl acetate (10mL) was added and the solution was washed two times with water and brine. The organic layer was dries over MgSO4, filtered and the solvent was removed in vacuum. The residue was purified by silica gel chromatography (cyclohexane : ethyl acetate 6:1) to give 67mg (61percent) as a colorless oil. HPLC: Rt=5.56min. 1H-NMR (CDCl3, 500MHz): [ppm] = 9.88 (s, 1H), 7.55 (s, 2H), 3.78 (s, 3H), 2.35 (s, 6H). 13C-NMR (CDCl3, 125MHz): [ppm]= 191.8, 162.6, 132.4, 132.1, 130.9, 59.9, 16.3. |
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