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CAS No. : | 162358-05-6 | MDL No. : | MFCD09753531 |
Formula : | C16H26O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BUVAWTAMOZOVNN-UHFFFAOYSA-N |
M.W : | 234.38 | Pubchem ID : | 11310876 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 75.99 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.55 cm/s |
Log Po/w (iLOGP) : | 3.45 |
Log Po/w (XLOGP3) : | 5.88 |
Log Po/w (WLOGP) : | 4.12 |
Log Po/w (MLOGP) : | 4.1 |
Log Po/w (SILICOS-IT) : | 5.13 |
Consensus Log Po/w : | 4.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.66 |
Solubility : | 0.00507 mg/ml ; 0.0000216 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.08 |
Solubility : | 0.000196 mg/ml ; 0.000000836 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.86 |
Solubility : | 0.000324 mg/ml ; 0.00000138 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
112 g | With sodium iodide In butanone at 0.8 - 0.85℃; for 0.666667 h; | Example 7 Preparation of Compound of Formula VIII In a round bottom flask, 1320 ml of methyl ethyl ketone and 110 g of compound of Formula VI were charged. The reaction mass was stirred for about 10 min. 58.04 gm of sodium iodide was added to the reaction mass and stirred for about 10 minutes. The reaction mass was heated at about 80-85° C. for about 30 minutes and cooled at about 25-30° C. Water was slowly added to the reaction mass and stirred for about 20 minutes. The organic layer was separated and washed with 550 ml of 5percent sodium metabisulphite solution. The organic layer was separated and 11 gm activated charcoal was added to the reaction mass and the reaction mass was stirred for about 30 minutes. The reaction mass was filtered though hyflo bed and the hyflo bed was washed with 110 ml of methyl ethyl ketone. The solvent was distilled out under vacuum and degassed to get 112 gm of compound of Formula VIII |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With sodium methylate In methanol for 6 h; Reflux | 4-Octylphenethyl Alcohol. To a solution of 4-octylphenethyl acetate (500 mg, 1.81 mmol) in MeOH (10 mL) was added sodium methoxide (195 mg, 3.61 mmol). The mixture was heated at reflux for 6 h, evaporated, and partitioned between EtOAc and water. The organic layer was separated and washed with brine. The solution was dried over Na2S04 and evaporated to provide 4-octylphenethyl alcohol (390 mg, 92percent) as a yellow oil; 1H NMR (400 MHz, CDCI3) δ 0.88 (t, J = 6.8 Hz, 3H), 1.22-1.30 (m, 10H), 1.55-1.63 (m, 2H), 2.57 (t, J = 7.8 Hz, 2H), 2.83 (t, J = 6.6 Hz, 2H), 3.84 (t, J = 6.6 Hz, 2H), 7.11 (s, 4H). |
117 g | With sodium hydroxide In methanol; water at 0.2 - 0.3℃; | Example 5 Preparation of Compound of Formula VI In a round bottom flask, 310 ml of methanol was added to which 105 g of compound of Formula V, obtained as in Example 4, was added. The reaction mass was cooled to about mass to about 20-30° C. and 50percent sodium hydroxide was added and reaction mass was stirred at about 20-30° C. The reaction mass was concentrated under vacuum at about 45-50° C. and the residue cooled to about 25-30° C. Ethyl acetate was added to above residue and the reaction mass was stirred for about 10 min. 200 ml of water was added to reaction mass and pH of reaction mass was adjusted to about 7-8 by adding 7percent sodium bicarbonate solution. The organic layer was separated and distilled out completely under vacuum and degassed to get 117 gm of compound of Formula VI. |
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