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[ CAS No. 27126-76-7 ] {[proInfo.proName]}

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Chemical Structure| 27126-76-7
Chemical Structure| 27126-76-7
Structure of 27126-76-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27126-76-7 ]

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Product Details of [ 27126-76-7 ]

CAS No. :27126-76-7 MDL No. :MFCD00011547
Formula : C13H13IO4S Boiling Point : -
Linear Structure Formula :- InChI Key :LRIUKPUCKCECPT-UHFFFAOYSA-N
M.W : 392.21 Pubchem ID :325434
Synonyms :
Chemical Name :Phenyliodosohydroxy Tosylate

Calculated chemistry of [ 27126-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.82
TPSA : 71.98 ?2

Pharmacokinetics

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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.65
Log Po/w (WLOGP) : 4.36
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.00659 mg/ml ; 0.0000168 mol/l
Class : Moderately soluble
Log S (Ali) : -4.85
Solubility : 0.00554 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.28
Solubility : 0.00207 mg/ml ; 0.00000527 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.39

Safety of [ 27126-76-7 ]

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 [ 27126-76-7 ]

* 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.

  • Downstream synthetic route of [ 27126-76-7 ]

[ 27126-76-7 ] Synthesis Path-Downstream   1~4

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YieldReaction ConditionsOperation in experiment
35% In ethanol; acetonitrile; Petroleum ether; EXAMPLE 7 Reaction of p-Trimethylsilyltoluene with HTOB (1.64 g of HTOB, 0.01 mol) p-trimethylsilyltoluene was added to a slurry of 3.92 g, 0.01 mol of HTOB in CH3 CN (40 ml) at room temperature. An immediate yellow color formed in the mixture. The slurry was slowly heated with stirring and when a clear solution resulted, it was placed on a steam bath and brought to reflux for four hours. The orange brown solution was then removed from heat and poured into a beaker to evaporate. The residue was washed with ether and finally dissolved in a small volume of EtOH and treated with petroleum ether. On standing, a total of 1.32 g of the p-tolylphenyliodonium p-toluenesulfonate was obtained as tan crystals; mp 153-5, yield 35%. PMR(methanol-d4), δ2.30, s(6H, p-tolyl and tosylmethyl); 7.08-8.3 m(13H, aromatic). Analysis: Calculated for C20 H18 ISO3: %C, 51.62; H, 3.90; I, 27.28. Found: C, 50.91; H, 4.03, I, 27.03.
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  • [ 629-54-9 ]
  • [ 116749-32-7 ]
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