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CAS No. : | 570-08-1 | MDL No. : | MFCD00026876 |
Formula : | C9H14O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 202.20 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.15 |
TPSA : | 69.67 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) : | -6.95 cm/s |
Log Po/w (iLOGP) : | 1.96 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 0.32 |
Log Po/w (MLOGP) : | 0.32 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 0.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.15 |
Solubility : | 14.4 mg/ml ; 0.0711 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.87 |
Solubility : | 2.76 mg/ml ; 0.0136 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.23 |
Solubility : | 11.8 mg/ml ; 0.0585 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
56% | at 95℃; for 4 h; Inert atmosphere | a) diethyl 2-(1-ethoxyethylidene)malonate. A mixture of diethyl 2-acetylmalonate (10 g, 0.049 mol), 1 , 1 ,1 -triethoxyethane (24 g, 0.15 mol) and ZnCI2 (70 mg, 0.0049 mol) was stirred at 95 °C for 4 h under an inert atmosphere. The mixture was concentrated and the residue was purified by silica gel chromatography (10percent pet. ether in ethyl acetate) to give the desired product as an oil (6.4 g, 56percent). LC/MS: MS (ES+) m/e 231 (MH+); 1H NMR (300 MHz, CDCI3) δ ppm 1.22-1.33 (m, 9 H), 2.43 (s, 3H), 4.06 (q, J = 6.9 Hz, 2 H), 4.16 (q, J = 7.2 Hz, 2 H), 4.26 (q, J = 7.2 Hz, 2 H). |
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