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[ CAS No. 116965-16-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 116965-16-3
Chemical Structure| 116965-16-3
Structure of 116965-16-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 116965-16-3 ]

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Product Details of [ 116965-16-3 ]

CAS No. :116965-16-3 MDL No. :MFCD00274359
Formula : C8H4F3NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NIWGMOJIGTUDFT-UHFFFAOYSA-N
M.W : 235.12 Pubchem ID :2779015
Synonyms :

Calculated chemistry of [ 116965-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.23
TPSA : 83.12 ?2

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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.43 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0681 mg/ml ; 0.00029 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.04
Solubility : 2.12 mg/ml ; 0.00902 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 116965-16-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116965-16-3 ]

* 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 [ 116965-16-3 ]
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