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[ CAS No. 20372-66-1 ] {[proInfo.proName]}

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Chemical Structure| 20372-66-1
Chemical Structure| 20372-66-1
Structure of 20372-66-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20372-66-1 ]

CAS No. :20372-66-1 MDL No. :MFCD06203702
Formula : C8H5F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WHJMGBFVYCLTFS-UHFFFAOYSA-N
M.W : 190.12 Pubchem ID :14883312
Synonyms :

Calculated chemistry of [ 20372-66-1 ]      Expand+

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 : 37.6
TPSA : 26.3 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.6 mg/ml ; 0.00316 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.2 mg/ml ; 0.00631 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0923 mg/ml ; 0.000485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 20372-66-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20372-66-1 ]

* 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 [ 20372-66-1 ]
  • Downstream synthetic route of [ 20372-66-1 ]

[ 20372-66-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 446-17-3 ]
  • [ 20372-66-1 ]
Reference: [1] Patent: WO2007/3960, 2007, A1, . Location in patent: Page/Page column 32
  • 2
  • [ 446-17-3 ]
  • [ 20372-66-1 ]
Reference: [1] Heterocycles, 1996, vol. 43, # 8, p. 1719 - 1734
  • 3
  • [ 67-56-1 ]
  • [ 88419-56-1 ]
  • [ 20372-66-1 ]
Reference: [1] Heterocycles, 1996, vol. 43, # 8, p. 1719 - 1734
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