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[ CAS No. 261944-56-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 261944-56-3
Chemical Structure| 261944-56-3
Chemical Structure| 261944-56-3
Structure of 261944-56-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 261944-56-3 ]

CAS No. :261944-56-3 MDL No. :MFCD01631613
Formula : C7H4F5N Boiling Point : -
Linear Structure Formula :- InChI Key :FFQALBCXGPYQGT-UHFFFAOYSA-N
M.W : 197.11 Pubchem ID :2737649
Synonyms :

Calculated chemistry of [ 261944-56-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.76
TPSA : 26.02 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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 4.57
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.248 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.42 mg/ml ; 0.00213 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0641 mg/ml ; 0.000325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 261944-56-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 261944-56-3 ]

* 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 [ 261944-56-3 ]

[ 261944-56-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 261944-56-3 ]
  • [ 135192-53-9 ]
  • [ 1124173-61-0 ]
YieldReaction ConditionsOperation in experiment
23% With pyridine; In dichloromethane; at 0 - 20℃; Pentafluorophenyl chlorothionoformate (CAS no. 135192-53-9) (1.6 mL, 10 mmol) in dichloromethane (20 mL) was added dropwise to <strong>[261944-56-3]2,4-difluoro-5-(trifluoromethyl)aniline</strong> (CAS no. 261944-56-3) (1.80 g, 9.13 mmol) and pyridine (1.1 mL, 14 mmol) in dichloromethane (100 mL) at 0 0C. The resulting solution was allowed to warm to 20 0C and was stirred for 20 hours. The reaction mixture was washed sequentially with IM citric acid (100 mL), saturated NaHCO3 (100 mL), and saturated brine (100 mL). The organic layer was dried (MgSO4) and evaporated to afford crude product. The crude product was purified by flash chromatography on silica eluting with a gradient of 0 to 5% ethyl acetate in isohexane to afford the product (0.897 g, 23%). 1R NMR (300 MHz, DMSO) delta 4.25 (IH, s), 7.91 (IH, t), 8.06 (IH, t)
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