Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 20469-61-8 | MDL No. : | MFCD00142783 |
Formula : | C10H14O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AWONIZVBKXHWJP-UHFFFAOYSA-N |
M.W : | 150.22 | Pubchem ID : | 88555 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.83 |
TPSA : | 9.23 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) : | -5.09 cm/s |
Log Po/w (iLOGP) : | 2.61 |
Log Po/w (XLOGP3) : | 2.99 |
Log Po/w (WLOGP) : | 2.62 |
Log Po/w (MLOGP) : | 2.76 |
Log Po/w (SILICOS-IT) : | 3.24 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.153 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.85 |
Solubility : | 0.213 mg/ml ; 0.00142 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.67 |
Solubility : | 0.0323 mg/ml ; 0.000215 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
99% | at 180℃; for 1 h; | General procedure: General procedure for the alkylation of phenols with dimethyl carbonate. A 17-mL stainless steel high-pressure micro reactor was charged with 3 mmol of Mn2(CO)10, W(CO)6, or Co2(CO)8, 100 mmol of the corresponding phenol, and 300 mmol of dimethyl carbonate, and the reactor was hermetically closed and heated for 1 h at 180°C. The reactor was then cooled to room temperature and opened, and the mixture was filtered through a layer of alumina. Unreacted dimethyl carbonate was distilled off, and the residue was distilled under atmospheric or reduced pressure or recrystallized from ethanol. 1-Methoxy-2,3,5-trimethylbenzene. Yield 99percent, bp 84.5–85°C (7 mm). 13C NMR spectrum, δC, ppm: 11.60, 20.03, 21.38 (CH3); 110.52 (C6), 119.95 (C2), 124.92 (C4), 137.32 (C3), 137.54 (C5), 157.43 (C1). Found, percent: C 79.87; H 9.35. C10H14O. Calculated, percent: C 79.96; H 9.39. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67.0% | With chlorosulfonic acid In dichloromethane | (2) Synthesis of 4-methoxy-2,3,6-trimethylbenzensulfonyl chloride In 500 ml of methylenchloride was dissolved 4.5 g of 2,3,5-trimethylanisole, and after cooling at -5°~-10° C., a solution (400 ml) of 6.0 ml of chlorosulfonic acid in methylene chloride was added dropwise to the mixture. The reaction mixture was kept at room temperature and then poured into ice-5percent aqueous NaHCO3. The methylene chloride layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was distilled off and the residue was crystallized from n-hexane and filtered. Yield 5.0 g (67.0percent), m.p. 56°-58° C. Elemental analysis for C10 H13 O3 SCl; Calcd.: C, 48.29; H, 5.27; S, 12.89; Cl 14.26; Found: C, 48.42; H, 5.21; S, 12.61; Cl 14.25. |
67.0% | With chlorosulfonic acid In dichloromethane | (2) Synthesis of 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride In 500 ml of methylene chloride was dissolved 4.5 g of 2,3,5-trimethylanisole and the solution was cooled to -5° C. to -10° C. A solution of 6.0 ml of chlorosulfonic acid in 400 ml of methylene chloride was added dropwise, and then the temperature was allowed to rise to room temperature. The mixture was poured into an ice--5percent aqueous sodium hydrogen carbonate mixture. The methylene chloride layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was then distilled off, and the residue was crystallized from n-hexane. Yield 5.0 g (67.0percent). m.p. 56°-58° C. |
[ 119650-44-1 ]
(3-Methoxy-5-methylphenyl)methanol
Similarity: 0.91
[ 119650-44-1 ]
(3-Methoxy-5-methylphenyl)methanol
Similarity: 0.91