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[ CAS No. 827-15-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 827-15-6
Chemical Structure| 827-15-6
Chemical Structure| 827-15-6
Structure of 827-15-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 827-15-6 ]

CAS No. :827-15-6 MDL No. :MFCD00001032
Formula : C6F5I Boiling Point : -
Linear Structure Formula :- InChI Key :OPYHNLNYCRZOGY-UHFFFAOYSA-N
M.W :293.96 Pubchem ID :70008
Synonyms :

Calculated chemistry of [ 827-15-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.95
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 5.09
Log Po/w (MLOGP) : 5.32
Log Po/w (SILICOS-IT) : 4.97
Consensus Log Po/w : 4.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0259 mg/ml ; 0.0000881 mol/l
Class : Moderately soluble
Log S (Ali) : -2.88
Solubility : 0.386 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.74
Solubility : 0.0054 mg/ml ; 0.0000184 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.6

Safety of [ 827-15-6 ]

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 [ 827-15-6 ]

* 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 [ 827-15-6 ]
  • Downstream synthetic route of [ 827-15-6 ]

[ 827-15-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 591-50-4 ]
  • [ 14353-88-9 ]
  • [ 827-15-6 ]
  • [ 2712-78-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 15, p. 2786 - 2789
  • 2
  • [ 827-15-6 ]
  • [ 440-60-8 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 808 - 817
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