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[ CAS No. 20154-03-4 ] {[proInfo.proName]}

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Chemical Structure| 20154-03-4
Chemical Structure| 20154-03-4
Structure of 20154-03-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20154-03-4 ]

CAS No. :20154-03-4 MDL No. :MFCD00115018
Formula : C4H3F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PYXNITNKYBLBMW-UHFFFAOYSA-N
M.W : 136.08 Pubchem ID :1807034
Synonyms :

Calculated chemistry of [ 20154-03-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.59
TPSA : 28.68 ?2

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.44 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 6.27 mg/ml ; 0.0461 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.11 mg/ml ; 0.00813 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 20154-03-4 ]

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 [ 20154-03-4 ]

* 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 [ 20154-03-4 ]
  • Downstream synthetic route of [ 20154-03-4 ]

[ 20154-03-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20154-03-4 ]
  • [ 74-88-4 ]
  • [ 154471-65-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 22, p. 4898 - 4906
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