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[ CAS No. 208173-24-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 208173-24-4
Chemical Structure| 208173-24-4
Chemical Structure| 208173-24-4
Structure of 208173-24-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 208173-24-4 ]

CAS No. :208173-24-4 MDL No. :MFCD00061252
Formula : C9H6F4O Boiling Point : -
Linear Structure Formula :- InChI Key :SYFHRXQPXHETEF-UHFFFAOYSA-N
M.W : 206.14 Pubchem ID :605678
Synonyms :

Calculated chemistry of [ 208173-24-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.6
TPSA : 17.07 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.239 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.521 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0257 mg/ml ; 0.000124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 208173-24-4 ]

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 [ 208173-24-4 ]

* 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 [ 208173-24-4 ]
  • Downstream synthetic route of [ 208173-24-4 ]

[ 208173-24-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 208173-24-4 ]
  • [ 537050-14-9 ]
Reference: [1] Patent: WO2009/130232, 2009, A1, . Location in patent: Page/Page column 72
[2] Patent: WO2009/130231, 2009, A1, . Location in patent: Page/Page column 92; 93
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