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CAS No. : | 112741-49-8 | MDL No. : | MFCD00074955 |
Formula : | C21H23NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MRUKRSQUUNYOFK-RBUKOAKNSA-N |
M.W : | 353.41 | Pubchem ID : | 981230 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 102.05 |
TPSA : | 55.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 3.12 |
Log Po/w (XLOGP3) : | 3.86 |
Log Po/w (WLOGP) : | 3.23 |
Log Po/w (MLOGP) : | 3.0 |
Log Po/w (SILICOS-IT) : | 3.06 |
Consensus Log Po/w : | 3.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.47 |
Solubility : | 0.0119 mg/ml ; 0.0000335 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.73 |
Solubility : | 0.00659 mg/ml ; 0.0000186 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.38 |
Solubility : | 0.00146 mg/ml ; 0.00000412 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.69 |
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 |
---|---|---|
85% | With toluene-4-sulfonic acid In toluene at 120℃; | N-Boc-substituted diphenylamino alcohol (1.9g, 4.2mmol) was dissolved in toluene (25ml) and p-TsOH (70mg, 0.42mmol) was added and heated to reflux at 120 ° C overnight ). After cooling, a solid precipitated. After drying, adding a saturated aqueous solution of sodium chloride, the organic phase was separated, dried, filtered and dried to give a yellow solid. The ginger-yellow solid was recrystallized from 20 ml of absolute ethanol. The white solid was precipitated and then filtered and spin-dried to give 1.22 g of the chiral morpholino compound as a white solid, which was (2R, 3S) -2,3 Diphenyl-6-oxomorpholine-4-carboxylic acid tert-butyl ester in 85percent yield. |
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