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. : | 33733-83-4 | MDL No. : | MFCD15527519 |
Formula : | C11H16O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IPGSPXKLIPOGON-UHFFFAOYSA-N |
M.W : | 164.24 | Pubchem ID : | 5325968 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.2 |
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 : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.48 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 3.97 |
Log Po/w (WLOGP) : | 2.99 |
Log Po/w (MLOGP) : | 3.05 |
Log Po/w (SILICOS-IT) : | 3.01 |
Consensus Log Po/w : | 3.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.6 |
Solubility : | 0.0415 mg/ml ; 0.000253 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.86 |
Solubility : | 0.0224 mg/ml ; 0.000137 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.73 |
Solubility : | 0.0309 mg/ml ; 0.000188 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.14 |
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 |
---|---|---|
62% | With oxygen; copper diacetate; silver carbonate In N,N-dimethyl-formamide at 140℃; for 36 h; | General procedure: A 70 mL teflon-screw capped schlenk tube was charged with potassium carboxylate (1l-z) (1.00 mmol), copper(II) acetate (46 mg, 0.25 mmol), silver carbonate (276 mg, 1 mmol), and alkoxy borane (4a-h) (1.2 mmol). Anhydrous DMF (5 mL) was added, the reaction vessel was briefly purged with oxygen, and the resulting mixture was stirred at 140 °C for 36 h. After cooling to room temperature, the reaction mixture was diluted with diethyl ether (20 mL) and washed with saturated aqueous sodium bicarbonate (20 mL). The aqueous layer was extracted with diethyl ether (3 x 20 mL), and the combined organic layers were washed with water, 5 N HCl and brine, dried over MgSO4, filtered, and concentrated in vacuum. The residue was purified by column chromatography on silica gel to yield the corresponding aryl ether (3la...3xh). |
[ 88-32-4 ]
3-(tert-Butyl)-4-methoxyphenol
Similarity: 0.97
[ 5396-38-3 ]
1-(tert-Butyl)-4-methoxybenzene
Similarity: 0.97
[ 88-32-4 ]
3-(tert-Butyl)-4-methoxyphenol
Similarity: 0.97
[ 5396-38-3 ]
1-(tert-Butyl)-4-methoxybenzene
Similarity: 0.97