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CAS No. : | 90674-26-3 | MDL No. : | MFCD11046639 |
Formula : | C9H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AGEOJPQWDHZBRF-UHFFFAOYSA-N |
M.W : | 150.17 | Pubchem ID : | 11094797 |
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) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 1.72 |
Log Po/w (WLOGP) : | 1.82 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 2.44 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.13 |
Solubility : | 1.12 mg/ml ; 0.00748 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.89 |
Solubility : | 1.94 mg/ml ; 0.0129 mol/l |
Class : | Very 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 : | 1.12 |
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 |
---|---|---|
98% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -70℃; for 1 h; Stage #2: at -70℃; for 1 h; |
To a mixture of D-4-1 (200 g, 0.995 mol) in dry THF (1.7 L), at −70° C., is added drop wise a solution of n-BuLi in hexanes (438 ml; 1.09 mol). After stirring for 1 h at −70° C., dry DMF (76.3 g, 1.04 mol) is added drop wise at −70° C. Following this, the mixture is stirred for 1 h at −70° C. The mixture is poured into NH4Cl (1 L) and extracted with EtOAc. The combined extracted are washed with brine, dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford D-4-2 (147 g, 98percent yield) as a yellow oil. |
147 g | With n-butyllithium In tetrahydrofuran at -70℃; for 2 h; | To a mixture of 25-02 (200 g, 0.995 mol) in dry THF (1.70 L) is added dropwise n-BuLi (438 ml; 1.09 mol) at -70° C. After stiffing for 1 h at -70° C., dry DMF (76.3 g, 1.04 mol) is added dropwise at -70° C. and stirred for 1 h at -70° C. The mixture is poured into NH4Cl (1.00 L) and extracted with EtOAc (500 mL*3), washed with brine (500 mL*2), dried over Na2SO4 and concentrated to give 3-Methoxy-5-methyl-benzaldehyde, 25-03 (147 g) as a yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | 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. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2 g | With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide at 10 - 35℃; for 2 h; | B) 3-methoxy-5-methylbenzaldehyde To a solution of (3-methoxy-5-methylphenyl)methanol (2.20 g) in DMSO (15 mL) was added 2-iodoxybenzoic acid (4.00 g), and the mixture was stirred at room temperature for 2 hr. Ethyl acetate (50 mL) and water (10 mL) were added to the reaction mixture, and the insoluble material was filtered off. The filtrate was washed with saturated brine, and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure to give the title compound (2.00 g) as a yellow oil. This compound was used for the next step without further purification. |
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