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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 : -
Linear Structure Formula :- InChI Key :CLSZROKTPWVQKB-UHFFFAOYSA-N
M.W :185.15 Pubchem ID :13152885
Synonyms :

Calculated chemistry of [ 51310-55-5 ]

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:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
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.

  • Upstream synthesis route of [ 51310-55-5 ]
  • Downstream synthetic route of [ 51310-55-5 ]

[ 51310-55-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 120-72-9 ]
  • [ 51310-55-5 ]
YieldReaction ConditionsOperation in experiment
99% With chloro-trimethyl-silane In dichloromethane at 20℃; for 0.5 h; Green chemistry 1H-indole (35.1 mg, 0.3 mmol) was added to a 25 mL reaction flask.Nitro-trifluoromethyl saccharin (85 mg, 0.30 mmol),Trimethylchlorosilane (36 μL, 0.3 mmol) and dichloromethane (6 mL) were reacted at room temperature for half an hour.After the reaction was completed, the solvent was removed by rotary evaporation under reduced pressure.The residue was purified by flash column chromatography to affordThe purity was found to be greater than 95percent by hydrogen spectroscopy.
Reference: [1] Patent: CN104945304, 2018, B, . Location in patent: Paragraph 0052; 0053; 0054
  • 2
  • [ 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
  • 3
  • [ 26340-47-6 ]
  • [ 51310-55-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 8, p. 1896 - 1900
  • 4
  • [ 26340-47-6 ]
  • [ 51310-55-5 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 9, p. 2086 - 2089
  • 5
  • [ 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
  • 6
  • [ 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
  • 7
  • [ 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
  • 8
  • [ 120-72-9 ]
  • [ 51310-55-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 8, p. 1896 - 1900
  • 9
  • [ 26340-47-6 ]
  • [ 51310-55-5 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 15, p. 8150 - 8160
  • 10
  • [ 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
  • 11
  • [ 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
  • 12
  • [ 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
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