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[ CAS No. 198206-33-6 ] {[proInfo.proName]}

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Chemical Structure| 198206-33-6
Chemical Structure| 198206-33-6
Structure of 198206-33-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 198206-33-6 ]

CAS No. :198206-33-6 MDL No. :MFCD01090992
Formula : C7H4F3IO Boiling Point : No data available
Linear Structure Formula :- InChI Key :UQZXQSQWKJZHCD-UHFFFAOYSA-N
M.W : 288.01 Pubchem ID :2777293
Synonyms :

Calculated chemistry of [ 198206-33-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 4.06
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.0109 mg/ml ; 0.0000379 mol/l
Class : Moderately soluble
Log S (Ali) : -3.96
Solubility : 0.0317 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.031 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 198206-33-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 198206-33-6 ]

* 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 [ 198206-33-6 ]

[ 198206-33-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 591-50-4 ]
  • 4-cyano-1- (trifluoromethoxy)pyridin-1-ium bis((trifluoromethyl)sulfonyl)amide [ No CAS ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
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