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. : | 27465-51-6 | MDL No. : | MFCD00191646 |
Formula : | C11H14O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VGQRIILEZYZAOE-UHFFFAOYSA-N |
M.W : | 162.23 | Pubchem ID : | 583750 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.22 |
TPSA : | 17.07 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) : | -5.17 cm/s |
Log Po/w (iLOGP) : | 2.4 |
Log Po/w (XLOGP3) : | 2.99 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 2.69 |
Log Po/w (SILICOS-IT) : | 3.34 |
Consensus Log Po/w : | 2.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.9 |
Solubility : | 0.204 mg/ml ; 0.00125 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.158 mg/ml ; 0.000972 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.92 |
Solubility : | 0.0195 mg/ml ; 0.000121 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: | H302-H315-H319 | 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 |
---|---|---|
88% | With Pd(1,3-bis(2,6-diisopropyl)phenylimidazolylidene)Cl2(3-ClPy); potassium carbonate In tetrahydrofuran; tert-butyl methyl ether at 20℃; for 24 h; Inert atmosphere; Schlenk technique | General procedure: A Schlenk tube (20 mL) charged with amide (0.5 mmol), PEPPSI (0.025 mmol, 5 molpercent), and K2CO3(2 equiv) was degassed and then refilled with nitrogen, three times. Then, solvent MTBE (6.0 mL)was added via syringe followed by 0.75 mL (1.5 equiv) borane solution (1 M in THF), which wascommercially available or was in situ prepared by hydroboration of olefin. The resulted mixture stirred for 24 h at room temperature under N2 atmosphere. The reaction was quenched with iced water(5 mL) and extracted with MTBE (2 x 5 mL). The combined MTBE extracts were dried over anhydrousNa2SO4. After filtration, solvents were removed by rotavapor to afford the crude product, which waspurified by flash column chromatography on silica gel using petroleum ether/EtOAc as the eluents. |
[ 2142-76-9 ]
1-(2,6-Dimethylphenyl)ethanone
Similarity: 0.97
[ 2142-71-4 ]
1-(2,3-Dimethylphenyl)ethanone
Similarity: 0.97
[ 2142-76-9 ]
1-(2,6-Dimethylphenyl)ethanone
Similarity: 0.97
[ 826-73-3 ]
6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-one
Similarity: 0.97
[ 2142-71-4 ]
1-(2,3-Dimethylphenyl)ethanone
Similarity: 0.97