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[ CAS No. 287979-27-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 287979-27-5
Chemical Structure| 287979-27-5
Chemical Structure| 287979-27-5
Structure of 287979-27-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 287979-27-5 ]

CAS No. :287979-27-5 MDL No. :MFCD00008476
Formula : C9H8F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JJRKMEKLZZJTEU-UHFFFAOYSA-N
M.W : 235.16 Pubchem ID :2727182
Synonyms :

Calculated chemistry of [ 287979-27-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.01
TPSA : 48.42 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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.617 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.401 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.17 mg/ml ; 0.000724 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 287979-27-5 ]

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

Application In Synthesis of [ 287979-27-5 ]

* 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 [ 287979-27-5 ]
  • Downstream synthetic route of [ 287979-27-5 ]

[ 287979-27-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 287979-27-5 ]
  • [ 159981-19-8 ]
Reference: [1] Patent: US2018/237419, 2018, A1,
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