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[ CAS No. 828-73-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 828-73-9
Chemical Structure| 828-73-9
Chemical Structure| 828-73-9
Structure of 828-73-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 828-73-9 ]

CAS No. :828-73-9 MDL No. :MFCD00007574
Formula : C6H3F5N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BYCUWCJUPSUFBX-UHFFFAOYSA-N
M.W : 198.09 Pubchem ID :13236
Synonyms :

Calculated chemistry of [ 828-73-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.44
TPSA : 38.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.808 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.68 mg/ml ; 0.00846 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.064 mg/ml ; 0.000323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 828-73-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P280-P301+P310+P330-P305+P351+P338+P310-P405-P501 UN#:2811
Hazard Statements:H301-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 828-73-9 ]

* 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 [ 828-73-9 ]
  • Downstream synthetic route of [ 828-73-9 ]

[ 828-73-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 828-73-9 ]
  • [ 700-17-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1985, vol. 27, p. 1
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