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CAS No. : | 63106-93-4 | MDL No. : | MFCD09833671 |
Formula : | C11H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WZGFIZUMKYUMRN-UHFFFAOYSA-N |
M.W : | 174.20 | Pubchem ID : | 11745119 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.58 |
TPSA : | 26.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 1.5 |
Log Po/w (MLOGP) : | 2.18 |
Log Po/w (SILICOS-IT) : | 2.73 |
Consensus Log Po/w : | 2.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.29 |
Solubility : | 0.903 mg/ml ; 0.00518 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.9 |
Solubility : | 2.2 mg/ml ; 0.0126 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.16 |
Solubility : | 0.12 mg/ml ; 0.00069 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
68.1% | Stage #1: With sodium hydride In 1,3-dimethyl-2-imidazolidinone; toluene at 10 - 20℃; for 2 h; Stage #2: at 10 - 20℃; |
In a mixed solvent of toluene (26.0 kg) and N,N'-dimethyl-2-imidazolidinone (94.9 kg), 60percent sodium hydride (27.2 kg, 683 mol) was added, and phenylacetonitrile (40.2 kg, 343 mol) was subsequently added dropwise therein at 10 to 20°C. After being stirred for 2 hours, a mixture of epichlorohydrin (31.7 kg, 343 mol) and toluene (26.0 kg) was added dropwise therein at 10 to 20 °C and then stirred. After confirming the disappearance of the raw material, methanol (22.0 kg) and water (120.6 kg) were added therein to be subjected to washing and phase separation. The organic layer obtained was added with 24percent aqueous solution of potassium hydroxide (159.1 kg) and tetrabutylammonium sulfate (1.1 kg) to be heated under refluxing. The organic phase was removed by a phase separation, and then further added with toluene (69.6 kg) and 35percent hydrochloric acid (78.7 kg), followed by stirring at 60 to 70 °C for 2 hours. After the organic phase was separated by a phase separation, the organic phase was further washed twice with 8percent aqueous sodium hydrogen carbonate solution and twice with water; and then the organic layer obtained was concentrated under a reduced pressure to obtain 40.7 kg of the titled compound in a form of light-yellow oily substance. Yield was 68.1percent. The obtained oily substance of 2-oxo-1-phenyl-3-oxabicyclo[3.1.0]hexane was cooled to transform to crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68.1% | Stage #1: With sodium hydride In 1,3-dimethyl-2-imidazolidinone; toluene at 10 - 20℃; for 2 h; Stage #2: at 10 - 20℃; |
Referential Example 1: Production of 2-oxo-1-phenyl-3-oxabicyclo[3.1.0]hexane In a mixed solution of toluene (26.0 kg) and N,N'-dimethylimidazolidinone (94.9 kg), 60percent sodium hydride (27.2 kg; 683 mol) was added, and phenylacetonitrile (40.2 kg, 343 mol) was subsequently added dropwise thereto at 10 to 20°C. After the resulting mixture was stirred for 2 hours, a mixture of epichlorohydrin (31.7 kg, 343 mol) and toluene (26.0 kg) was added dropwise thereto at 10 to 20°C and then stirred. After confirming the disappearance of the raw material, methanol (22.0 kg) and water (120.6 kg) were added therein to be subjected to washing and phase separation. 24percent Aqueous solution of potassium hydroxide (159.1 kg) and tetrabutylammonium sulfate (1.1 kg) was added to the organic layer obtained, and the mixture was heated and refluxed. After cooling down, the organic phase was removed by a phase separation. Toluene (69.6 kg) and 35percent hydrochloric acid (78.7 kg)were further added to the aqueous phase, and then the mixture was stirred at 60 to 70°C for 2 hours. After cooling down the mixture and subjecting to a phase separation, an organic layer was further washed twice with 8percent aqueous sodium hydrogen carbonate solution and twice with water. The organic layer obtained was concentrated under a reduced pressure to obtain 40.7 kg of the titled compound in a form of light-yellow oily substance. Yield was 68.1percent. The obtained oily substance of 2-oxo-1-phenyl-3-oxabicyclo[3.1.0]hexane was cooled to transform to crystals. |
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