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CAS No. : | 5635-98-3 | MDL No. : | MFCD14680991 |
Formula : | C8H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SSICPQZWCDZSQA-UHFFFAOYSA-N |
M.W : | 138.16 | Pubchem ID : | 182079 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.32 |
TPSA : | 29.46 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) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 0.72 |
Log Po/w (WLOGP) : | 1.39 |
Log Po/w (MLOGP) : | 1.21 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.46 |
Solubility : | 4.77 mg/ml ; 0.0345 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.92 |
Solubility : | 16.7 mg/ml ; 0.121 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.33 |
Solubility : | 0.654 mg/ml ; 0.00473 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.01 |
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% | at 150℃; for 1.0h;Pyrex pressure bottle; | 1. Synthesis of 2-methoxymethyl-phenol Il-a 2-Hydroxybenzyl alcohol (10 g, 80.55 mmol) is dissolved in dry methanol (150 mL) and transferred to a Pyrex pressure bottle which is internally threaded and fitted with a double o-ring screw cap. The mixture is then heated (150 C) for 1 h. Evaporation provides 10.8 g (98%) of a dark brown oil which is used directly in the next reaction; ^-NMR (500 MHz, CDC13); delta 3.42 (s, 3 H), 4.69 (s, 2 H), 6.8-7.22 (mm, 4 H), 7.78 (s, 1 H). |
58% | at 150℃; for 4.0h; | Preparation 77: 2-(Methoxymethyl)phenol A solution of 2-hydoxybenzyl alcohol (5 g, 40 mmol) in methanol (25 mL) was heated in a sealed vessel at 150 C. for 4 hours. The reaction mixture was then concentrated in vacuo and the residue was purified by fractional distillation (90 C./10 mm Hg) to afford the title compound as a colourless liquid in 58% yield, 3.22 g. LRMS APCI m/z 137 [M-H]- |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In p-chloromethyl-phenyl chloroformate; | EXAMPLE 17 PREPARATION OF o-METHOXYMETHYL PHENOL The process of Example 16 was essentially repeated using o-chloromethyl phenyl chloroformate in the same molar proportions as p-chloromethylphenyl chloroformate. The corresponding product, o-methoxymethyl phenol, was obtained after fractionation; b.p. 70/3 mm. of mercury, n23D 1.5355. | |
In p-chloromethyl-phenyl chloroformate; | EXAMPLE 17 -- PREPARATION OF o-METHOXYMETHYL PHENOL The process of Example 16 was essentially repeated using o-chloromethyl phenyl chloroformate in the same molar proportions as p-chloromethylphenyl chloroformate. The corresponding product, o-methoxymethyl phenol, was obtained after fractionation; b.p. 70/3 mm. of mercury, n23D 1.5355. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With sulfuric acid; sodium nitrite; In water; at 0℃;pH ~ 1.5 - 2.5; | 2. Synthesis of 2-methoxymethyl-4-nitrosophenol III -a 2-Methoxymethylphenol (1.0 g, 7.24 mmol) is suspended in water (10-25 mL) at room temperature, and then cooled down to 0 C using an ice-water bath. With internal monitoring of pH, 6M H2SO4 is added until pH begins to decrease. The solutions of 6M H2S04 and 6M NaN02 are added in an iterative manner to keep the pH at about 2.0. On this scale, the pH fluctuates from 1.5 to 2.5. Once the addition is complete, a brown solid starts to precipitate. Filtration provides 530 mg (53%) of 2-methoxyl-4-nitrosophenol Ill-a; ^-NMR (500 MHz, CDC13) delta 3.49 (s, 3 H), 4.33-4.35 (d, 2 H), 6.51 (d, 1 H), 7.20-7.22 (d, 1 H), 7.76-7.78 (d, 1 H), 9.65 (s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80℃; for 0.166667h;Microwave irradiation; | Example 273: Preparation of 5-bromo-2-chloro-4-(2-(methoxymethyl)phenoxy)pyrimidine5-Bromo-2,4-dichloropyrimidine (0.150 g, 0.658 mmol), <strong>[5635-98-3]2-(methoxymethyl)phenol</strong> (0.091 g, 0.658 mmol) and N-ethyl-N-isopropylpropan-2-amine (0.1 15 ml, 0.658 mmol) were mixed in acetonitrile (3 ml). The mixture was microwaved at 80 C for 10 min and then concentrated and used as-is. MS calcd for [Ci2H10BrClN2O2+H]+: 328.97, found 328.70. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 5%-palladium/activated carbon; hydrogen; In methanol; at 40℃; under 3750.38 Torr; for 4.0h;Sealed tube; | 2-(Methoxymethyl)phenol (60 % purity. Sigma-Aldrich) (?MMP?) was dissolved in a solvent as indicated in table 1 and 5% by weight palladium on carbon (Evonik E 101 N/D, 20 mg) was added. The reactor was sealed andpurged three times with nitrogen and three times with hydrogen. The mixture was stirred at 40 00 under 5 bar hydrogen pressure for a time as indicated in table 1. The pressure was released, the catalyst was removed by filtration and the mixture evaporated under reduced pressure to give a crude product which was analysed by GO-MS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Mg/Fe mixed oxide catalyst with an Mg/Fe atomic ratio of 0.25; at 300℃; under 760.051 Torr;Flow reactor; Inert atmosphere; | General procedure: The reactivity test was carried out in a continuous-downflowreactor at different temperatures, from 250 to 450 C, at atmosphericpressure. The reactor was loaded with variable volumesof catalyst, shaped in particles with diameters ranging from 0.25to 0.6 mm. The reagent solution was fed by a Precidor Type 5003diffusion pump together with N2 as the carrier gas. The flow rateof the carrier and reagent solution depended on the desired contacttime. The reactor outlet was condensed in 25 ml of HPLC-gradeacetone. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium hydrogencarbonate; 1,4-dichlorobutane; for 24.0h;Reflux; | In a 100 mL three-necked flask equipped with a condenser and a thermometer, 4.1 g (30 mmol) of 2-[(methylamino)methyl]phenol was added.Potassium hydrogencarbonate 3.0g (30mmol),1,4-dichlorobutane 4.19 g (33 mmol) and 60 mL of methanol,The mixture was heated to reflux with stirring and allowed to react for 24 hours.The TLC monitoring showed that the reaction was completed. The reaction mixture was concentrated, and then 100 mL of dichloromethane and 30 mL of 1M diluted hydrochloric acid solution were added, and the mixture was stirred for 20 minutes, and liquid was separated.The methylene chloride phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated, and then filtered.The target product was obtained in an amount of 3.52 g, yield: 85%. |
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