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CAS No. : | 5317-89-5 | MDL No. : | MFCD00159342 |
Formula : | C9H11NO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BQBFGIIQPXLTKM-UHFFFAOYSA-N |
M.W : | 213.25 g/mol | Pubchem ID : | 684083 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.91 |
TPSA : | 71.62 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.95 cm/s |
Log Po/w (iLOGP) : | 1.15 |
Log Po/w (XLOGP3) : | 0.91 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 0.7 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.85 |
Solubility : | 2.98 mg/ml ; 0.014 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.0 |
Solubility : | 2.13 mg/ml ; 0.01 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.1 |
Solubility : | 0.168 mg/ml ; 0.000787 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
95% | at 0 - 20℃; for 2 h; | A cooled solution of 4'-aminoacetophenon (10 mmol) in pyridine (10 mL) at 0 °C was treated with METHANESULFONYL chloride (15 mmol) and stirred at room temperature for 2 h. The reaction mixture was diluted with HZ0 and extracted with EtOAc several times. The combined organic layers were washed with H20 and brine, dried over MGS04, filtered, and the filtrate was concentrated in vacuo. The residue was purified by flash column chromatography on silica gel using EtOAc: hexanes to afford 4'- (Methylsulfonylamino) acetophenone (13-5, LJO-298). 95percent yield, mp = 161 °C 1H NMR (CDC13) 8 7.97 (dd, 2 H, J= 2,6. 8 Hz, ), 7.26 (dd, 2 H, J= 2, 6.8 Hz), 6. 87 (bs, 1 H), 3.10 (s, 3 H), 2.59 (s, 3 H) |
66% | With pyridine In tetrahydrofuran at 20℃; for 12 h; | General procedure: To a solution of 4-aminoacetophenone (0.68g, 5mmol) and pyridine (1.6mL, 20mmol) in THF (10mL) was slowly added the substituted sulfonyl chloride (5mmol). The reaction mixture was stirred at room temperature for 12h. Water (50mL) was added and the mixture was extracted with ethyl acetate (10mL×3), the combined organic phase was washed with 1N hydrochloric acid (30mL×2) and water (30mL×2), dried over anhydrous Na2SO4 and concentrated under vacuum to afford the product. |
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