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CAS No. : | 408359-52-4 | MDL No. : | MFCD06802407 |
Formula : | C11H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ORLYTWCECJKJCQ-UHFFFAOYSA-N |
M.W : | 160.21 | Pubchem ID : | 15546464 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.1 |
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 : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.36 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 2.7 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 2.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.77 |
Solubility : | 0.271 mg/ml ; 0.00169 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.71 |
Solubility : | 0.311 mg/ml ; 0.00194 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.32 |
Solubility : | 0.0765 mg/ml ; 0.000478 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.13 |
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: |
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* 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 |
---|---|---|
94% | With potassium phosphate tribasic heptahydrate; C45H53ClFeNO2PPd In water; toluene at 100℃; for 3 h; Inert atmosphere | General procedure: Potassium phosphate (0.75 mmol) and IIe (1 mol percent) was added to the solution of aryl halides (0.25 mmol) and cyclopropylboronic acid (0.5 mmol) in toluene (2.0 mL) and water (100 μL). The mixture was heated to 100 °C for a proper time under nitrogen atmosphere and cooled to room temperature. Water (10 mL) was added and the mixture was extracted with EtOAc (3.x.15 mL), evaporated and purified by chromatography on silica gel. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | Stage #1: for 5 h; Heating / reflux Stage #2: for 5 h; Heating / reflux Stage #3: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 1.5 h; |
Pd(PPh3)4 (640 mg) was added followed by the addition of 2-(3-bromo-phenyl)-2-methyl-[1,3]dioxolane (5.05 g, 20.87 mmol) in 80 mL of tetrahydrofuran. The mixture was refluxed for 5 hours and another portion of cyclopropyl magnesium bromide (made from 2 g of bromocyclopropane and 0.4 g magnesium turnings in 15 mL of tetrahydrofuran) was added and the mixture was again refluxed for 5 hours. The solution was poured into 1 N HCl (150 mL) and stirred at room temperature for 1.5 hours and the mixture was extracted with diethyl ether. The extract was dried (Na2SO4) and concentrated. The residue was chromatographed (30percent ethyl acetate/hexanes) to give 3-cyclopropyl-acetylphenone as an oil, 4.05 g, 72 percent. |
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