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CAS No. : | 366453-22-7 | MDL No. : | MFCD09701287 |
Formula : | C9H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ONNGVKRXGAJQKC-UHFFFAOYSA-N |
M.W : | 163.17 | Pubchem ID : | 11672718 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.89 |
TPSA : | 38.33 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) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 0.41 |
Log Po/w (MLOGP) : | 0.84 |
Log Po/w (SILICOS-IT) : | 1.82 |
Consensus Log Po/w : | 1.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.62 |
Solubility : | 3.9 mg/ml ; 0.0239 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.12 |
Solubility : | 12.3 mg/ml ; 0.0752 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.01 |
Solubility : | 0.161 mg/ml ; 0.000984 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.45 |
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 |
---|---|---|
87% | With boron tribromide In dichloromethane at 0 - 20℃; for 16 h; | Step c: To an ice-cold solution of [11C] (291 mg, 1.78 [MMOL)] in CH2CI2 (20 mL) was added a 1.0 M BBr3 solution in [CH2CI2] (3.6 mL, 3.6 [MMOL).] The cold bath was then removed and the resulting solution was stirred for 16 h at ambient temperature. The reaction was carefully quenched by the addition of water and the mixture was extracted with EtOAc. The combined extracts were washed with water and brine, dried [(MGS04),] filtered and evaporated to dryness to give [11D] (232 mg, 87percent yield) as beige solid. |
87% | Stage #1: With boron tribromide In dichloromethane at 0℃; Stage #2: at 20℃; for 16 h; |
To an ice-cold solution of 2c (291 mg, 1.78 mmol) in CH2Cl2 (20 mL) was added a 1.0 M BBr3 solution in CH2Cl2 (3.6 mL, 3.6 mmol). The cold bath was then removed and the resulting solution was stirred for 16 h at ambient temperature. The reaction was carefully quenched by addition of water and the mixture was extracted with EtOAc. The combined organic layers were washed with water and brine, dried (MgSO4), filtered and evaporated to dryness to give 2d (232 mg, 87percent yield) as beige solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | at 20℃; for 4 h; | Step b: A solution of [11B] (997 mg, 3.85 [MMOL)] and ammonium hydroxide (9 mL) in THF (19 mL) was stirred at room temperature for 4 h. The reaction mixture was evaporated to dryness. The residue was purified by flash chromatography (hexane/EtOAC, 40/60, containing MeOH 1 percent) to give [11C] as a white solid (595 mg, 95percent yield). |
95% | With ammonium hydroxide In tetrahydrofuran at 20℃; for 4 h; | A solution of 2b (997 mg, 3.85 mmol) in THF (19 mL) and ammonium hydroxide (9 mL) was stirred at room temperature for 4 h. The reaction mixture was evaporated to dryness. The residue was purified by flash chromatography (hexane/EtOAC, 40/60, containing MeOH 1percent) to give 2c as a white solid (595 mg, 95percent yield). |
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