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CAS No. : | 601-75-2 | MDL No. : | MFCD00002668 |
Formula : | C5H8O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UKFXDFUAPNAMPJ-UHFFFAOYSA-N |
M.W : | 132.11 | Pubchem ID : | 11756 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 29.69 |
TPSA : | 74.6 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.81 cm/s |
Log Po/w (iLOGP) : | 0.57 |
Log Po/w (XLOGP3) : | 0.41 |
Log Po/w (WLOGP) : | 0.18 |
Log Po/w (MLOGP) : | -0.13 |
Log Po/w (SILICOS-IT) : | -0.46 |
Consensus Log Po/w : | 0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.72 |
Solubility : | 25.2 mg/ml ; 0.191 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.54 |
Solubility : | 3.78 mg/ml ; 0.0286 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.57 |
Solubility : | 487.0 mg/ml ; 3.69 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.13 |
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 |
---|---|---|
82% | With concentrated hydrochloric acid In water | Step 2 In a 250 ml three neck balloon provided with a magnetic stirrer, an addition bulb and a thermometer, the ethyl potassium malonate (17.77 g; 104.49 mmols) is solubilized in 18 ml water. The reaction mixture is cooled by means of an ice bath and 8, 2 ml concentrated hydrochloric acid are slowly added. The reaction mixture is filtered and the KCl precipitate is washed with ether (3*50 ml). The filtrate is allowed to settle and the aqueous phase is extracted with ether (3*50 ml). The combined ether phases are dried on anhydrous MgSO4, filtered and concentrated to give the ethyl malonic acid (13.45 g; 82percent global yield for both steps) in the form of a colourless oil. |