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CAS No. : | 18305-60-7 | MDL No. : | MFCD23381095 |
Formula : | C12H20O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MSVGHYYKWDQHFV-FPLPWBNLSA-N |
M.W : | 228.29 | Pubchem ID : | 5365124 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.97 |
TPSA : | 52.6 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) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 3.33 |
Log Po/w (XLOGP3) : | 2.18 |
Log Po/w (WLOGP) : | 2.23 |
Log Po/w (MLOGP) : | 2.03 |
Log Po/w (SILICOS-IT) : | 2.03 |
Consensus Log Po/w : | 2.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 1.34 mg/ml ; 0.00585 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.92 |
Solubility : | 0.276 mg/ml ; 0.00121 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.78 |
Solubility : | 3.81 mg/ml ; 0.0167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.66 |
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 |
---|---|---|
73% | Stage #1: With toluene-4-sulfonic acid In di-isopropyl ether; water; toluene at 30℃; for 2 h; Stage #2: at 30℃; for 4 h; |
To a 200 mL four-necked flask were placed maleic anhydride (13.7 g, 140 mmol), toluene (10 mL), diisopropyl ether (30 mL), water (2.78 mL), p-toluenesulfonic acid monohydrate After stirring at 30 ° C. for 2 hours, while maintaining the reaction suspension at 30 ° C., isobutene was bubbled under normal pressure for 4 hours. An excess amount of isobutene was discharged out of the flask through a paraffin bubbler. The reaction mixture was washed with a saturated aqueous solution of sodium bicarbonate (3 × 50 mL) and saturated brine (50 mL), dried over magnesium sulfate and the solvent was distilled off under reduced pressure to give maleic acid Di (tert-butyl) ester (23.4 g, 102.5 mmol, yield 73percent). |
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