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CAS No. : | 1269773-21-8 | MDL No. : | MFCD12758115 |
Formula : | C8H11ClFNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XDUGHEJDMDUTSI-DDWIOCJRSA-N |
M.W : | 191.63 | Pubchem ID : | 67033232 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.01 |
TPSA : | 46.25 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) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.03 |
Log Po/w (WLOGP) : | 1.72 |
Log Po/w (MLOGP) : | 1.68 |
Log Po/w (SILICOS-IT) : | 1.4 |
Consensus Log Po/w : | 1.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.92 |
Solubility : | 2.33 mg/ml ; 0.0122 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.91 mg/ml ; 0.0256 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.18 |
Solubility : | 1.26 mg/ml ; 0.00659 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
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: |
* 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 |
---|---|---|
53% | To a solution of <strong>[1269773-21-8](S)-2-amino-2-(4-fluorophenyl)ethanol hydrochloride</strong>(2.0 g, 10 mmol) in water (50 mL) cooled to 0 C was added potassium hydroxide (3.5 g, 63 mmol) followed by THF (50 mL) and the reaction was stirred for 20 minutes at 0 C. Bis(trichloromethyl) carbonate (3.1 g, 10 mmol) was added as a solid and the reaction was stirred at 0 C for 2 hours. The reaction was poured into ethyl acetate (200 mL) and the organic layer was washed with HC1 (IN, 30 mL), NaOH (IN, 30 mL) and brine (30 mL), dried over MgS04 and concentrated under vacuum to give (S)-4-(4-fluorophenyl)oxazolidin- 2-one (1 g, 53%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96 mg | In an ice bath, 45 mg (1.11 mmol) sodium hydride (60% dispersion in mineral oil) werde dispensed in 5 mL of tetrahydrofurane. 142 mg (0.742 mmol) (2S)-2-Amino- 2-(4-fluorophenyl)ethanol hydrochloride were slowly added. After complete addition, stirring at 0C was continued for 15 min. 100 mg (0.371 mmol) of intermediate 2 were added, the ice bath removed and the resulting mixture was stirred for 120 h at 40 C. The reaction mixture was carefully poured into water. The mixture was extracted with ethylacetate. The organic layer was dried over magnesium sulfate, and concentrated. The crude product was purified by HPLC to give 96 mg of the title compound as a solid material. 1H-NMR (400 MHz, DMSO-de), delta [ppm]= 2.51 -2.55 (2H), 4.48 (1 H), 4.58 (2H), 7.00 (1 H), 7.20 (2H), 7.31 (2H), 7.53-7.62 (3H), 7.63-7.73 (2H), 8.11 -8.23 (2H). LC-MS (Method 2): Rt = 0.92 min; MS (ESIpos) m/z = 389 [M+H]+. |
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