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CAS No. : | 452339-73-0 | MDL No. : | MFCD21362968 |
Formula : | C13H15NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JUEBDVANOFZMMX-NSHDSACASA-N |
M.W : | 249.26 | Pubchem ID : | 10933894 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.38 |
TPSA : | 56.79 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.85 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 1.36 |
Log Po/w (WLOGP) : | 1.26 |
Log Po/w (MLOGP) : | 1.26 |
Log Po/w (SILICOS-IT) : | 2.19 |
Consensus Log Po/w : | 1.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.42 |
Solubility : | 0.941 mg/ml ; 0.00378 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.16 |
Solubility : | 1.74 mg/ml ; 0.007 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.48 |
Solubility : | 0.0829 mg/ml ; 0.000333 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.17 |
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 |
---|---|---|
90.2% | With heteropoly acid In ethyl acetate at 10 - 15℃; | Take (1) 5g of raw materials was added to 40ml of ethyl acetate was stirred, then add 0.05 heteropoly acid crystals 10-15 ° C reaction3-5h, HPLC detection of the reaction solution, when (1) the type of raw material no longer down to stop the reaction, cooled to room temperature; using a pore size of 0.2 micronsMicroporous membrane filter to remove heteropoly acid crystals, washed, concentrated to give the product. |
70% | With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 10 - 20℃; for 1 h; | Example 7 Preparation of (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one (IX) Compound VIII (1.0eqt) in DMF (10V) was cooled to 10-15° C., added potassium tert-butoxide (1.1 eqt) slowly in portions. The reaction mass was allowed to stir over a period of one hour at room temperature. The mixture was cooled to 10° C. and chilled water was added. This was allowed to stir over a stipulated time period and filtered, suck dried. The crude product thus obtained was dissolved in DMF (˜0.2V) and was cooled to 10-15° C. and slowly added drop wise ice cold water. The precipitated mass was allowed to stir for 1 h at 10-15° C. The reaction mass was filtered, suck dried and the product was dried under vacuum at 54-55° C. over a period of time 5-6 h, to obtain highly chiral pure titled compound. Yield: 70percent; purity by HPLC: 99.99percent; Chiral purity: R-isomer: 99.97percent; S-isomer: 0.03percent |
700 mg | With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 0 - 20℃; for 3 h; Inert atmosphere | 100mL three bottles, Nitrogen protection, 0 ° C, Compound 1 _15 (1 g, 3. Lmmo 1) was dissolved in N, N-dimethylformamide (10 mL) Potassium tert-butoxide (38111 ^, 3.41) 11] 101) was added. The reaction was carried out at room temperature for 3 hours. Ethyl acetate (50 mL) Washed sequentially with water (50 mL) and saturated brine (50 mL) Organic phase dry, filter, concentrate, Recrystallization from a mixed solution (20 mL) of ethyl acetate and petroleum ether (1/20 of the ratio) gave 700 mg of a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With triethylamine In chloroform at 20℃; | Intermediate 34. (/?)-5-(2,2-Dimethyl-4H-1 ,3-benzodioxin-6-yl)-1 ,3-oxazolidin-2-one; To a solution of (f?)-2-amino-1-(2,2-dimethyl-4H-1 ,3-benzodioxin-6-yl)ethanol (2.53 g, 11.3 mmol) in chloroform (12 ml.) was added carbonyldiimidazol (2.75 g, 17 mmol) and triethylamine (2.37 ml_, 17 mmol). The mixture was stirred at room temperature overnight. The solvent was removed under reduced pressure and the residue diluted with ethyl acetate (25 ml_). The organic layer was washed with water (2 x 10 ml_), brine (10 ml_), dried (Na2SO4), and the solvent reduced under reduced pressure. Purification by column chromatography with silica gel and n-hexane/ethyl acetate (1 :2) as eluent yielded the title compound (1.63 g, 51percent).1H NMR (300 MHz, CDCI3): 1.55 (s, 6 H); 3.54 (t, J=8.1 Hz, 1H); 3.94 (t, J=8.7 Hz, 1H); 4.86 (s, 2H); 5.10 (bs, 1H); 5.56 (t, J=8.1 Hz, 1H); 6.85 (d, J=8.5 Hz, 1H); 7.04-7.07 (m, 1H); 7.15-7.18 (m, 1H). |
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