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[ CAS No. 313342-24-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 313342-24-4
Chemical Structure| 313342-24-4
Structure of 313342-24-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 313342-24-4 ]

CAS No. :313342-24-4 MDL No. :N/A
Formula : C20H15F5N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :OXFFQNROWDDLTM-OALUTQOASA-N
M.W : 442.40 Pubchem ID :42601862
Synonyms :

Calculated chemistry of [ 313342-24-4 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 6
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 98.62
TPSA : 80.57 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 6.63
Log Po/w (MLOGP) : 4.72
Log Po/w (SILICOS-IT) : 4.65
Consensus Log Po/w : 4.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00636 mg/ml ; 0.0000144 mol/l
Class : Moderately soluble
Log S (Ali) : -4.89
Solubility : 0.00576 mg/ml ; 0.000013 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.43
Solubility : 0.00000166 mg/ml ; 0.0000000038 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.82

Safety of [ 313342-24-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P322-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 313342-24-4 ]

* 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.

  • Downstream synthetic route of [ 313342-24-4 ]

[ 313342-24-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 832-53-1 ]
  • [ 29841-69-8 ]
  • [ 313342-24-4 ]
YieldReaction ConditionsOperation in experiment
63% With triethylamine In dichloromethane at 0℃; Inert atmosphere; Schlenk technique;
62% With triethylamine In dichloromethane at 0 - 20℃;
  • 2
  • [ 313342-24-4 ]
  • [ 2242434-94-0 ]
  • [ 2242434-96-2 ]
YieldReaction ConditionsOperation in experiment
91% With triethylamine In tetrahydrofuran for 2h; Inert atmosphere; Schlenk technique; Reflux;
  • 3
  • [ 313342-24-4 ]
  • [ 2242434-93-9 ]
  • [ 2242434-95-1 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine In tetrahydrofuran for 2h; Inert atmosphere; Schlenk technique; Reflux;
  • 4
  • [ 313342-24-4 ]
  • [ CAS Unavailable ]
  • [ 1442082-65-6 ]
YieldReaction ConditionsOperation in experiment
89% With potassium hydroxide In dichloromethane at 20℃; for 0.333333h; Inert atmosphere; Schlenk technique;
  • 5
  • [ 313342-24-4 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine In isopropyl alcohol at 20℃; for 30h; Inert atmosphere; Schlenk technique;
  • 6
  • [ 313342-24-4 ]
  • [ 2369052-72-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
70% In dichloromethane at 20℃; for 18h; Molecular sieve; Inert atmosphere;
  • 7
  • [ 313342-24-4 ]
  • [ 2648749-81-7 ]
  • [ 2648749-82-8 ]
YieldReaction ConditionsOperation in experiment
93% With 3K(1+)*H3O4P In dichloromethane at 20℃; for 24h; Inert atmosphere; Schlenk technique;
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