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CAS No. : | 6413-10-1 | MDL No. : | MFCD00152488 |
Formula : | C8H14O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XWEOGMYZFCHQNT-UHFFFAOYSA-N |
M.W : | 174.19 | Pubchem ID : | 80865 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.95 |
TPSA : | 44.76 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) : | -7.19 cm/s |
Log Po/w (iLOGP) : | 2.39 |
Log Po/w (XLOGP3) : | 0.24 |
Log Po/w (WLOGP) : | 0.7 |
Log Po/w (MLOGP) : | 0.24 |
Log Po/w (SILICOS-IT) : | 1.48 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.81 |
Solubility : | 27.2 mg/ml ; 0.156 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.74 |
Solubility : | 31.7 mg/ml ; 0.182 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 6.19 mg/ml ; 0.0356 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
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 |
---|---|---|
91% | With toluene-4-sulfonic acid In tolueneReflux | To a mixture of ethyl acetoacetate (39.0 g, 0.3 mol) and ethylene glycol (55.8 g, 0.9 mol) in 200 ml toluene was added p-toluenesulfonicacid monohydrate (0.2 g, cat) and the resulted solution was heated to reflux with water separator. The solution was evaporated under reduced pressure after the completion of the reaction togather the fraction at 96–99 C and got 47.6 g colorless oil. Yield91percent . IR (KBr, cm1): 2984, 2890, 1736, 1370, 1049. |
87% | With toluene-4-sulfonic acid In benzene for 24 h; Dean-Stark; Reflux | A mixture of ethyl acetoacetate (9.72 ml,76.84 mmol), ethylene glycol (7.50 ml, 134.50 mmol) and p-toluenesulfonic acid (15 mg,0.08 mmol) in benzene (125 ml) was heated at reflux under Dean-Stark conditions for24 h. The reaction mixture was allowed to cool, then washed with 5percent NaHC03 solution(1x) and water (2x), dried and concentrated to afford ethyl 3,3-ethylenedioxy-butanoate(11.67 g, 87percent) as a clear, colourless oil. Further purification was not required. 1H NMR(200 MHz, CDCb) o 4.16 (q, 2H, J=7.2 Hz); 3.97 (s, 4H); 2.66 (s, 2H); 1.50 (s, 3H); 1.26(t, 3H, J=7.2 Hz). 13C NMR (100 MHz, CDCI3) o 169.7, 107.9, 65.0, 60.8, 44.5, 24.7,14.4. Uc=o/cm-1 1741. |
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