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[ CAS No. 1166819-53-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1166819-53-9
Chemical Structure| 1166819-53-9
Chemical Structure| 1166819-53-9
Structure of 1166819-53-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1166819-53-9 ]

CAS No. :1166819-53-9 MDL No. :MFCD11111700
Formula : C7H3BrF3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :SYYNJBWDDYHXEY-UHFFFAOYSA-N
M.W : 266.02 Pubchem ID :58118906
Synonyms :

Calculated chemistry of [ 1166819-53-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.69
TPSA : 30.19 Ų

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0586 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.221 mg/ml ; 0.000831 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0937 mg/ml ; 0.000352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 1166819-53-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1166819-53-9 ]

* 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.

  • Upstream synthesis route of [ 1166819-53-9 ]
  • Downstream synthetic route of [ 1166819-53-9 ]

[ 1166819-53-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1166819-53-9 ]
  • [ 139301-27-2 ]
  • [ 1262618-39-2 ]
Reference: [1] Patent: US2011/21521, 2011, A1, . Location in patent: Page/Page column 33
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