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[ CAS No. 51310-54-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51310-54-4
Chemical Structure| 51310-54-4
Chemical Structure| 51310-54-4
Structure of 51310-54-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51310-54-4 ]

CAS No. :51310-54-4 MDL No. :MFCD04972104
Formula : C9H6F3N Boiling Point : -
Linear Structure Formula :- InChI Key :QFHVHZJGQWMBTE-UHFFFAOYSA-N
M.W :185.15 Pubchem ID :10932124
Synonyms :

Calculated chemistry of [ 51310-54-4 ]

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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.0917 mg/ml ; 0.000495 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.201 mg/ml ; 0.00108 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 : 1.32

Safety of [ 51310-54-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51310-54-4 ]

* 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 [ 51310-54-4 ]
  • Downstream synthetic route of [ 51310-54-4 ]

[ 51310-54-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 120-72-9 ]
  • [ 2926-29-6 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
YieldReaction ConditionsOperation in experiment
12 %Spectr. With 1,1,1,3',3',3'-hexafluoro-propanol; 2-tert-butylanthraquinine; ammonium carbonate In acetonitrile at 33℃; for 24 h; 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.
Reference: [1] Journal of Fluorine Chemistry, 2018, vol. 214, p. 94 - 100
  • 2
  • [ 17983-42-5 ]
  • [ 2314-97-8 ]
  • [ 120-72-9 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 19, p. 3220 - 3234
  • 3
  • [ 120-72-9 ]
  • [ 887144-94-7 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • [ 172217-02-6 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 9, p. 3572 - 3575
[2] Chemical Science, 2016, vol. 7, # 3, p. 2030 - 2036
  • 4
  • [ 120-72-9 ]
  • [ 383-73-3 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 909 - 914
  • 5
  • [ 120-72-9 ]
  • [ 1184-76-5 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 6, p. 645 - 648
  • 6
  • [ 120-72-9 ]
  • [ 2314-97-8 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
Reference: [1] Journal of Fluorine Chemistry, 2010, vol. 131, # 1, p. 98 - 105
  • 7
  • [ 120-72-9 ]
  • [ 887144-94-7 ]
  • [ 51310-54-4 ]
  • [ 51310-55-5 ]
  • [ 172217-02-6 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 9, p. 3572 - 3575
[2] Chemical Science, 2016, vol. 7, # 3, p. 2030 - 2036
  • 8
  • [ 51310-54-4 ]
  • [ 1415716-58-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4173 - 4184
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4173 - 4184
[3] Patent: WO2015/167825, 2015, A1,
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