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[ CAS No. 39226-97-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39226-97-6
Chemical Structure| 39226-97-6
Chemical Structure| 39226-97-6
Structure of 39226-97-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39226-97-6 ]

CAS No. :39226-97-6 MDL No. :MFCD00792415
Formula : C8H4ClF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AXOAWWUSRZCGKS-UHFFFAOYSA-N
M.W : 224.56 Pubchem ID :2736677
Synonyms :

Calculated chemistry of [ 39226-97-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.41
TPSA : 37.3 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.117 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0882 mg/ml ; 0.000393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.118 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 39226-97-6 ]

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 [ 39226-97-6 ]

* 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 [ 39226-97-6 ]
  • Downstream synthetic route of [ 39226-97-6 ]

[ 39226-97-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 124-38-9 ]
  • [ 88-16-4 ]
  • [ 39226-97-6 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 16, p. 2767 - 2770
[2] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 2, p. 133 - 141
  • 2
  • [ 313-12-2 ]
  • [ 39226-97-6 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
  • 3
  • [ 391-12-8 ]
  • [ 39226-97-6 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
  • 4
  • [ 39226-97-6 ]
  • [ 39226-96-5 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
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