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CAS No. : | 15399-05-0 | MDL No. : | MFCD00128177 |
Formula : | C11H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HBOGUIFRIAXYNB-UHFFFAOYSA-N |
M.W : | 194.23 g/mol | Pubchem ID : | 6429708 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.08 |
TPSA : | 46.53 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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 2.01 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 1.7 |
Log Po/w (SILICOS-IT) : | 1.98 |
Consensus Log Po/w : | 1.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.3 |
Solubility : | 0.979 mg/ml ; 0.00504 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.472 mg/ml ; 0.00243 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.76 |
Solubility : | 0.338 mg/ml ; 0.00174 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
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 |
---|---|---|
59% | With di-isopropyl azodicarboxylate; In toluene; at 20℃;Inert atmosphere; Cooling with ice; | General procedure: To an ice-bath cooled suspension of Ph3P-PS (2% DVB, 3 mmol g-1, 13.8 mmol) in anhydrous toluene (35 mL) was added dropwise a solution of diisopropylazodicarboxylate (DIAD, 13.5 mmol) in anhydrous toluene (35 mL). The resulting mixture was stirred for 0.5 h. A solution of racemic or (R)-ethyl phenyllactate (11 mmol) in anhydrous toluene (50 mL) and corresponding phenol (10 mmol) was added at room temperature. The reaction mixture was stirred overnight at rt, under N2 atmosphere. The solid was filtered off and the filtrate was evaporated to dryness. The residue was chromatographed on silica gel column (petroleum ether/ethyl acetate 9:1 or 8:2 as eluent), affording the desired compounds as pale yellow oils in 58-92% yields. |