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[ CAS No. 19513-05-4 ] {[proInfo.proName]}

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Chemical Structure| 19513-05-4
Chemical Structure| 19513-05-4
Structure of 19513-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19513-05-4 ]

CAS No. :19513-05-4 MDL No. :MFCD00150022
Formula : C6H13MnO8 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 268.10 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 19513-05-4 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.27

Safety of [ 19513-05-4 ]

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:

Application In Synthesis of [ 19513-05-4 ]

* 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.

  • Upstream synthesis route of [ 19513-05-4 ]
  • Downstream synthetic route of [ 19513-05-4 ]

[ 19513-05-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6156-78-1 ]
  • [ 108-24-7 ]
  • [ 19513-05-4 ]
YieldReaction ConditionsOperation 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).
Reference: [1] Heterocycles, 2015, vol. 90, # 1, p. 540 - 562
  • 2
  • [ 6156-78-1 ]
  • [ 19513-05-4 ]
Reference: [1] Journal of the Chemical Society - Dalton Transactions, 1998, # 21, p. 3673 - 3677
[2] Journal of Thermal Analysis and Calorimetry, 2012, vol. 107, p. 97 - 104
[3] Russian Journal of General Chemistry, 2011, vol. 81, # 11, p. 2304 - 2309
[4] Tetrahedron, 2017, vol. 73, # 51, p. 7223 - 7232
  • 3
  • [ 638-38-0 ]
  • [ 19513-05-4 ]
Reference: [1] Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1993, vol. 23, p. 907 - 920
  • 4
  • [ 6156-78-1 ]
  • [ 301-04-2 ]
  • [ 19513-05-4 ]
Reference: [1] Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1994, vol. 24, p. 519 - 524
  • 5
  • [ 7722-64-7 ]
  • [ 6156-78-1 ]
  • [ 108-24-7 ]
  • [ 64-19-7 ]
  • [ 19513-05-4 ]
Reference: [1] Synlett, 2017, vol. 28, # 6, p. 724 - 728
  • 6
  • [ 6156-78-1 ]
  • [ 64-19-7 ]
  • [ 19513-05-4 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 9, p. 1605 - 1607
[2] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2621 - 2626
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