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[ CAS No. 94651-33-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 94651-33-9
Chemical Structure| 94651-33-9
Chemical Structure| 94651-33-9
Structure of 94651-33-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94651-33-9 ]

CAS No. :94651-33-9 MDL No. :MFCD00042405
Formula : C8H5F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CPHXLFKIUVVIOQ-UHFFFAOYSA-N
M.W : 190.12 Pubchem ID :2777192
Synonyms :

Calculated chemistry of [ 94651-33-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.51
TPSA : 26.3 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.187 mg/ml ; 0.000981 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.136 mg/ml ; 0.000718 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.201 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 94651-33-9 ]

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 [ 94651-33-9 ]

* 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 [ 94651-33-9 ]
  • Downstream synthetic route of [ 94651-33-9 ]

[ 94651-33-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 94651-33-9 ]
  • [ 136871-75-5 ]
  • [ 7035-09-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 3, p. 281 - 284
  • 2
  • [ 456-55-3 ]
  • [ 68-12-2 ]
  • [ 94651-33-9 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 4, p. 691 - 695
  • 3
  • [ 1262424-69-0 ]
  • [ 94651-33-9 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2010, vol. 6, p. 1061 - 1069
  • 4
  • [ 100-52-7 ]
  • [ 659-28-9 ]
  • [ 94651-33-9 ]
  • [ 52771-21-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 5
  • [ 100-52-7 ]
  • [ 659-28-9 ]
  • [ 94651-33-9 ]
  • [ 52771-21-8 ]
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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