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[ CAS No. 169037-23-4 ] {[proInfo.proName]}

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Chemical Structure| 169037-23-4
Chemical Structure| 169037-23-4
Structure of 169037-23-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 169037-23-4 ]

CAS No. :169037-23-4 MDL No. :MFCD00192524
Formula : C9H4F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XHAJMVPMNOBILF-UHFFFAOYSA-N
M.W : 231.13 Pubchem ID :2732752
Synonyms :

Calculated chemistry of [ 169037-23-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.84
TPSA : 55.4 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.629 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.576 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0895 mg/ml ; 0.000387 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 169037-23-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 169037-23-4 ]

* 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 [ 169037-23-4 ]
  • Downstream synthetic route of [ 169037-23-4 ]

[ 169037-23-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 302-17-0 ]
  • [ 461-82-5 ]
  • [ 169037-23-4 ]
Reference: [1] Pharmaceutical Chemistry Journal, 2017, vol. 51, # 5, p. 366 - 374
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5630 - 5633
[3] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 809 - 819
  • 2
  • [ 1416818-65-9 ]
  • [ 169037-23-4 ]
Reference: [1] Patent: WO2012/178015, 2012, A2, . Location in patent: Page/Page column 131
  • 3
  • [ 403853-48-5 ]
  • [ 169037-23-4 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 46, p. 6385 - 6388
  • 4
  • [ 175205-25-1 ]
  • [ 169037-23-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 4, p. 1482 - 1496
[2] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 17, p. 2427 - 2430
  • 5
  • [ 461-82-5 ]
  • [ 169037-23-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 17, p. 2427 - 2430
[2] Patent: WO2012/178015, 2012, A2,
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