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[ CAS No. 656-42-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 656-42-8
Chemical Structure| 656-42-8
Chemical Structure| 656-42-8
Structure of 656-42-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 656-42-8 ]

CAS No. :656-42-8 MDL No. :MFCD00792420
Formula : C8H4F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GGERGLKEDUUSAP-UHFFFAOYSA-N
M.W :186.11 Pubchem ID :2736973
Synonyms :

Calculated chemistry of [ 656-42-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.03
TPSA : 35.53 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.714 mg/ml ; 0.00384 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.21 mg/ml ; 0.00652 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.42 mg/ml ; 0.00225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 656-42-8 ]

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 [ 656-42-8 ]

* 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 [ 656-42-8 ]
  • Downstream synthetic route of [ 656-42-8 ]

[ 656-42-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 33070-32-5 ]
  • [ 68-12-2 ]
  • [ 656-42-8 ]
Reference: [1] Patent: US2007/37815, 2007, A1, . Location in patent: Page/Page column 20
  • 2
  • [ 1269252-03-0 ]
  • [ 656-42-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 3, p. 902 - 905
  • 3
  • [ 149045-78-3 ]
  • [ 100-97-0 ]
  • [ 656-42-8 ]
Reference: [1] Patent: US5420308, 1995, A,
  • 4
  • [ 139-85-5 ]
  • [ 656-42-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 3, p. 902 - 905
  • 5
  • [ 656-42-8 ]
  • [ 1346528-50-4 ]
Reference: [1] Patent: WO2011/139951, 2011, A1,
[2] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 12, p. 1204 - 1208
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