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CAS No. : | 1671-77-8 | MDL No. : | MFCD00027237 |
Formula : | C12H16O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BCVCZJADTSTKNH-UHFFFAOYSA-N |
M.W : | 176.26 | Pubchem ID : | 74284 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.02 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.0 cm/s |
Log Po/w (iLOGP) : | 2.65 |
Log Po/w (XLOGP3) : | 3.34 |
Log Po/w (WLOGP) : | 3.37 |
Log Po/w (MLOGP) : | 2.97 |
Log Po/w (SILICOS-IT) : | 3.71 |
Consensus Log Po/w : | 3.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.11 |
Solubility : | 0.135 mg/ml ; 0.000768 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.0742 mg/ml ; 0.000421 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.33 |
Solubility : | 0.00823 mg/ml ; 0.0000467 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
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 |
---|---|---|
60% | With oxygen; caesium carbonate In α,α,α-trifluorotoluene at 105℃; for 20 h; Air atmosphere; Ionic liquid | General procedure: The oxidation of 1-phenyl-1-pentanol (1a) is representative (Table 2, entry 1): BMI-PF6 (85 mg, 0.30 mmol), 1-phenyl-1-pentanol (1a, 33 mg, 0.20 mmol), Cs2CO3 (33 mg, 0.10 mmol), and trifluoromethylbenzene (0.10 mL) were placed in a reaction flask with a reflux condenser and a drying tube lined with calcium chloride. The resulting mixture was stirred for 20 h at 105 °C. The reaction mixture was diluted with ethyl acetate and poured into water. The mixture was extracted with ethyl acetate three times. The combined organic layer was dried over Na2SO4, filtered through a pad of neutral alumina, and concentrated under reduced pressure. Purification by column chromatography on silica gel with hexane/ethyl acetate (10:1, v/v) as an eluent afforded 1-phenyl-1-pentanone (2a, 28 mg, 0.17 mmol) in 86percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | Stage #1: With morpholine; diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 3.16667 h; Inert atmosphere Stage #2: at 0℃; for 0.166667 h; Inert atmosphere |
General procedure: The following experimental procedure for the synthesis of 1-phenylpentanone is representative. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with morpholine (0.18mL, 2.1mmol) and 10mL THF. After cooling to 0°C, DIBALH (2.0mL, 1.0M in hexane, 2.0mmol) was added dropwise and stirred for 3h at same temperature. To a reaction mixture was slowly added ethyl benzoate (0.14g, 1.0mmol) and stirred for 10min. Then, n-BuLi (1.25mL, 1.6M in hexane, 2.0mmol) was added and the mixture was stirred for 10min again. The reaction was stopped by the aqueous 1N HCl (10mL) and extracted with diethyl ether (2×10mL). The combined organic layers were dried over MgSO4, filtered, and concentrated under reduced pressure. Purification of the residue by column chromatography on silica gel yielded 1-phenylpentanone (150mg, 92percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94 %Chromat. | Stage #1: With morpholine; diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 0.166667 h; Inert atmosphere Stage #2: at 0℃; for 0.166667 h; |
General procedure: The following experimental procedure for the partial reduction of benzoyl chloride to 1-phenylpentanone is representative. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with morpholine (0.11 mL, 1.25 mmol) and 10 mL THF. After cooling to 0 °C, DIBALH (1.2 mL, 1.0 M in hexane, 1.2 mmol) was added dropwise and stirred for 3 h at same temperature. To the reaction mixture was slowly added benzoyl chloride (0.116 mL, 1.0 mmol) and stirred for 10 min. Then, n-BuLi (1.25 mL, 1.6 M in hexane, 2.0 mmol) was added and the mixture was stirred for 10 min again. The reaction was stopped by aqueous 1 N HCl (10 mL) and extracted with diethyl ether (2 × 10 mL). The combined organic layers were dried over MgSO4, filtered and concentrated under reduced pressure. Purification of the residue by column chromatography on silica gel yielded 1-phenylpentanone (159 mg, 98percent). All products in Table 3 were confirmed by comparison with NMR data reported in the literature.8 |
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