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[ CAS No. 205371-26-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 205371-26-2
Chemical Structure| 205371-26-2
Chemical Structure| 205371-26-2
Structure of 205371-26-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 205371-26-2 ]

CAS No. :205371-26-2 MDL No. :MFCD06660162
Formula : C7H4BrF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RHRRKORKKIVAGJ-UHFFFAOYSA-N
M.W : 257.00 Pubchem ID :17750742
Synonyms :

Calculated chemistry of [ 205371-26-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.85
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0269 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (Ali) : -4.02
Solubility : 0.0246 mg/ml ; 0.0000956 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.127 mg/ml ; 0.000495 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 205371-26-2 ]

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 [ 205371-26-2 ]

* 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 [ 205371-26-2 ]
  • Downstream synthetic route of [ 205371-26-2 ]

[ 205371-26-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 205371-26-2 ]
  • [ 355836-10-1 ]
Reference: [1] Patent: WO2005/23806, 2005, A2,
[2] Patent: US2005/70542, 2005, A1,
  • 2
  • [ 205371-26-2 ]
  • [ 77-78-1 ]
  • [ 848360-85-0 ]
Reference: [1] Patent: WO2005/23806, 2005, A2, . Location in patent: Page/Page column 57-58
[2] Patent: US2005/70542, 2005, A1, . Location in patent: Page/Page column 29-30
  • 3
  • [ 827-99-6 ]
  • [ 205371-26-2 ]
Reference: [1] Patent: WO2005/23806, 2005, A2, . Location in patent: Page/Page column 57
[2] Patent: US2005/70542, 2005, A1, . Location in patent: Page/Page column 29
  • 4
  • [ 827-99-6 ]
  • [ 205371-26-2 ]
  • [ 886499-93-0 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 25, p. 3226 - 3227
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