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CAS No. : | 30364-60-4 | MDL No. : | MFCD00228233 |
Formula : | C12H12N2O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZSNFGVQUPMRCIP-UHFFFAOYSA-N |
M.W : | 312.23 | Pubchem ID : | 161662 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.56 |
TPSA : | 127.36 Ų |
GI absorption : | Low |
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) : | -9.55 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | -1.9 |
Log Po/w (WLOGP) : | -1.78 |
Log Po/w (MLOGP) : | -0.15 |
Log Po/w (SILICOS-IT) : | -0.55 |
Consensus Log Po/w : | -0.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.12 |
Solubility : | 239.0 mg/ml ; 0.764 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.25 |
Solubility : | 174.0 mg/ml ; 0.557 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.5 |
Solubility : | 99.2 mg/ml ; 0.318 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.81 |
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 |
---|---|---|
27% | With dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 20℃; | To succinic acid (3 0 g, 25 42 mmol, 1 OO equiv) m THF (50 mL) was added a solution of 1- hydroxypyrrohdine-2,5-dione (64 g, 55 65 mmol, 2 20 eqmv) This was followed by the addition of a solution of DCC (11 5 g, 55 83 mmol, 2 20 equiv) in THF (50 mL) dropwise with stirring at O0C The resulting solution was stirred overnight at room temperature The reaction progress was monitored by LCMS The solids were collected by filtration and the filtrate was concentrated to give the crude product The resulting solids were washed with THF and ethanol This resulted in 2 4 g (27percent) of bis(2,5- dioxopyrrohdin-1-yl) succinate as a white solid. |
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