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[ CAS No. 175278-00-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 175278-00-9
Chemical Structure| 175278-00-9
Chemical Structure| 175278-00-9
Structure of 175278-00-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 175278-00-9 ]

CAS No. :175278-00-9 MDL No. :MFCD00042410
Formula : C7H4F3IO Boiling Point : -
Linear Structure Formula :- InChI Key :GYBMJVZOZTVDKS-UHFFFAOYSA-N
M.W : 288.01 Pubchem ID :2777292
Synonyms :

Calculated chemistry of [ 175278-00-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 9.23 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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.37
Solubility : 0.0123 mg/ml ; 0.0000426 mol/l
Class : Moderately soluble
Log S (Ali) : -3.88
Solubility : 0.0384 mg/ml ; 0.000133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.031 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 175278-00-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 175278-00-9 ]

* 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 [ 175278-00-9 ]
  • Downstream synthetic route of [ 175278-00-9 ]

[ 175278-00-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 2
  • [ 456-55-3 ]
  • [ 175278-00-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 41, p. 6013 - 6015
  • 3
  • [ 1035797-66-0 ]
  • [ 88284-48-4 ]
  • [ 175278-00-9 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805
  • 4
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 5
  • [ 334778-34-6 ]
  • [ 175278-00-9 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 4, p. 691 - 695
  • 6
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
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