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[ CAS No. 129946-88-9 ] {[proInfo.proName]}

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Chemical Structure| 129946-88-9
Chemical Structure| 129946-88-9
Structure of 129946-88-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 129946-88-9 ]

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Product Details of [ 129946-88-9 ]

CAS No. :129946-88-9 MDL No. :MFCD00236132
Formula : C14H8F6O3S2 Boiling Point : -
Linear Structure Formula :[C12H8SCF3]CF3SO3 InChI Key :QXXHXTRTGZBOGD-UHFFFAOYSA-M
M.W : 402.33 Pubchem ID :2777507
Synonyms :

Calculated chemistry of [ 129946-88-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.63
TPSA : 90.88 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.83
Log Po/w (WLOGP) : 7.88
Log Po/w (MLOGP) : 3.89
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 4.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.23
Solubility : 0.000237 mg/ml ; 0.000000588 mol/l
Class : Poorly soluble
Log S (Ali) : -7.51
Solubility : 0.0000124 mg/ml ; 0.0000000309 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.91
Solubility : 0.000493 mg/ml ; 0.00000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.2

Safety of [ 129946-88-9 ]

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 [ 129946-88-9 ]

* 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 [ 129946-88-9 ]

[ 129946-88-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 84851-56-9 ]
  • [ 129946-88-9 ]
  • [ 1147531-35-8 ]
  • 2
  • [ 6999-03-7 ]
  • [ 129946-88-9 ]
  • [ 374790-93-9 ]
  • C20H28BF3O3Si [ No CAS ]
  • 3
  • [ 578-57-4 ]
  • [ 129946-88-9 ]
  • [ 374790-93-9 ]
  • C18H22BF3O4 [ No CAS ]
  • 4
  • [ 10386-27-3 ]
  • [ 129946-88-9 ]
  • [ 916210-02-1 ]
YieldReaction ConditionsOperation in experiment
93% With copper; In N,N-dimethyl-formamide; at 0 - 80℃; for 4h;Inert atmosphere; Under the protection of N2,To a 100 ml three-necked flask was added <strong>[10386-27-3]2-bromo-4-cyanopyridine</strong> (1.83 g, 0.01 mol).25 ml of DMF, Cu powder (1.92 g, 0.03 mol), stirred, and cooled to 0-5 ° C in an ice water bath. add Umemoto reagent (8.76g, 0.02mol).After stirring for 1 hour in an ice water bath,The temperature was further raised to 80 ° C and the reaction was carried out for 3 h. The reaction solution was taken for 19F NMR analysis.With OTf as internal standard, the yield is 93percent
  • 5
  • [ 1794-45-2 ]
  • [ 129946-88-9 ]
  • [ 30765-95-8 ]
  • 2-((E)-2-chlorostyryl)-1-tosyl-4-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-benzo[d][1,3]oxazine [ No CAS ]
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