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[ CAS No. 90176-80-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 90176-80-0
Chemical Structure| 90176-80-0
Structure of 90176-80-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90176-80-0 ]

CAS No. :90176-80-0 MDL No. :MFCD00061313
Formula : C8H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :NONOHEMDNFTKCZ-UHFFFAOYSA-N
M.W : 192.11 Pubchem ID :522940
Synonyms :

Calculated chemistry of [ 90176-80-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.79
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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 4.23
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.355 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.821 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0588 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 90176-80-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90176-80-0 ]

* 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 [ 90176-80-0 ]
  • Downstream synthetic route of [ 90176-80-0 ]

[ 90176-80-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 401-80-9 ]
  • [ 68-12-2 ]
  • [ 60611-24-7 ]
  • [ 90176-80-0 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 45, p. 6053 - 6056
  • 2
  • [ 401-80-9 ]
  • [ 68-12-2 ]
  • [ 60611-24-7 ]
  • [ 90176-80-0 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 45, p. 6053 - 6056
  • 3
  • [ 40161-55-5 ]
  • [ 68-12-2 ]
  • [ 90176-80-0 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3630 - 3633
  • 4
  • [ 20277-69-4 ]
  • [ 90176-80-0 ]
  • [ 1215310-75-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 5, p. 582 - 586
[2] Drugs of the Future, 2018, vol. 43, # 8, p. 565 - 572
  • 5
  • [ 90176-80-0 ]
  • [ 5188-07-8 ]
  • [ 1289164-55-1 ]
Reference: [1] Patent: US2011/150864, 2011, A1, . Location in patent: Page/Page column 151
  • 6
  • [ 90176-80-0 ]
  • [ 1289164-55-1 ]
Reference: [1] Patent: US2011/200586, 2011, A1,
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