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CAS No. : | 59524-07-1 | MDL No. : | MFCD28369506 |
Formula : | C18H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RWVGXFCAOPUULL-UHFFFAOYSA-N |
M.W : | 311.33 | Pubchem ID : | 11833891 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 85.22 |
TPSA : | 64.63 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 3.3 |
Log Po/w (XLOGP3) : | 3.48 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 2.64 |
Log Po/w (SILICOS-IT) : | 2.93 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.75 |
Solubility : | 0.0548 mg/ml ; 0.000176 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.52 |
Solubility : | 0.00941 mg/ml ; 0.0000302 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.58 |
Solubility : | 0.000811 mg/ml ; 0.00000261 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.92 |
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 |
---|---|---|
75% | With dmap; 1,8-diazabicyclo[5.4.0]undec-7-ene; p-toluenesulfonyl chloride In acetonitrile at 20℃; Molecular sieve | General procedure: 4-Toluenesulfonic chloride (TsCl) (2.0 eq) and 4-dimethylaminopyridine (DMAP) (0.2 eq) were added subsequently to the solution of N-Boc-DL-Ser-O-Me (1.0 eq) in acetonitrile (0.2 M, containing MS (4Å) (40 mg/mmol)) at r.t., 1,8-diazobicyclo[5,4,0]undec-7-ene (DBU) (5.0 eq) was added dropwisely to the solution, whose color darkened during the addition, the reaction was monitored by thin layer chromatography (TLC). When starting material was consumed, the mixture was diluted with ethyl acetate, washed with saturated citric acid, followed by water, then by brine. The organic phase was dried over anhydrous sodium sulfate. Crude product was obtained after concentration, which was purified through flash chromatography. |
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