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[ CAS No. 51310-55-5 ] {[proInfo.proName]}

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Chemical Structure| 51310-55-5
Chemical Structure| 51310-55-5
Structure of 51310-55-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51310-55-5 ]

CAS No. :51310-55-5 MDL No. :MFCD09032290
Formula : C9H6F3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :CLSZROKTPWVQKB-UHFFFAOYSA-N
M.W : 185.15 Pubchem ID :13152885
Synonyms :

Calculated chemistry of [ 51310-55-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.3
TPSA : 15.79 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.112 mg/ml ; 0.000607 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.281 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0125 mg/ml ; 0.0000676 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 51310-55-5 ]

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

Application In Synthesis of [ 51310-55-5 ]

* 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 [ 51310-55-5 ]

[ 51310-55-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 120-72-9 ]
  • [ 1184-76-5 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 2
  • [ 120-72-9 ]
  • [ 383-73-3 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 3
  • [ 17983-42-5 ]
  • [ 2314-97-8 ]
  • [ 120-72-9 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 4
  • [ 120-72-9 ]
  • [ 2314-97-8 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • 5
  • [ 120-72-9 ]
  • [ 887144-94-7 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • [ 172217-02-6 ]
  • 6
  • [ 120-72-9 ]
  • [ 2926-29-6 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
YieldReaction ConditionsOperation in experiment
12%Spectr.; 26%Spectr. With 1,1,1,3',3',3'-hexafluoro-propanol; 2-tert-butylanthraquinine; ammonium carbonate; In acetonitrile; at 33℃; for 24h;Irradiation; Sealed tube; General procedure: The desired indole (0.3 mmol, 1 eq) was mixed with sodium trifluoromethylsulfinate (0.6 mmol, 2 eq), 2-tert-butyl anthraquinone (0.06 mmol, 0.2 eq), ammonium carbonate (0.18 mmol, 0.6 eq), hexafluoroisopropyl alcohol (0.075 mmol, 0.25 eq), and acetonitrile (3 mL, 0.1 M) in a quartz tube and irradiated at 255 nm for 24 hours. The reaction was quenched with water and extracted with DCM or EtOAc (3 x 30 mL). The combined organic layers were dried over sodium sulfate, and the solvent removed in vacuo. The desired product was then isolated using preparative TLC with the appropriate solvent system.
  • 7
  • [ 120-72-9 ]
  • 2,8-difluoro-5-(trifluoromethyl)-5Hdibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate [ No CAS ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
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