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CAS No. : | 19513-05-4 | MDL No. : | MFCD00150022 |
Formula : | C6H13MnO8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 268.10 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.96 |
TPSA : | 97.36 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) : | -8.4 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.65 |
Log Po/w (WLOGP) : | -0.09 |
Log Po/w (MLOGP) : | -2.27 |
Log Po/w (SILICOS-IT) : | -1.44 |
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) : | -0.7 |
Solubility : | 53.9 mg/ml ; 0.201 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.92 |
Solubility : | 32.1 mg/ml ; 0.12 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.31 |
Solubility : | 131.0 mg/ml ; 0.49 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.27 |
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 |
---|---|---|
93% | Stage #1: at 90℃; Stage #2: for 1 h; Reflux |
To a 2 L round-bottomed flask, Mn(OAc)2•4H2O (66 g, 0.27 mol) and glacial AcOH (660 mL) were added and the mixture was heated at 90°C to dissolve the components (normally for 10-30 min). The mixture must not be heated under reflux. After cooling, acetic anhydride (96 mL) was added to the mixture with stirring. Three portions of ground potassium permanganate, KMnO4, (11 g, 0.07 mol) were then slowly added with stirring. The mixture was heated under reflux for 1 h (Caution: the added KMnO4 must be dissolved in the reaction mixture. Otherwise the reaction mixture could be bumpy while cooling on the bench Very dangerous). After cooling, water (110 mL) was added and the mixture was kept at room temperature under dark conditions until the dark color of the supernatant solution turned transparent normally within for 2 weeks. The crystalline manganese(III) acetate formed was filtered, washed three times with glacial AcOH, washed twice with dried Et2O, and dried in a desiccator under reduced pressure using KOH as a drying agent, resulting in the bright-brown color of Mn(OAc)3•2H2O (67 g, 93percent yield). |