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[ CAS No. 346-34-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 346-34-9
Chemical Structure| 346-34-9
Chemical Structure| 346-34-9
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Product Details of [ 346-34-9 ]

CAS No. :346-34-9 MDL No. :MFCD01175824
Formula : C8H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VUPIFURSDLGPMH-UHFFFAOYSA-N
M.W : 165.12 Pubchem ID :15083343
Synonyms :

Calculated chemistry of [ 346-34-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.11
TPSA : 46.17 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.93 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 7.02 mg/ml ; 0.0425 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.148 mg/ml ; 0.000895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 346-34-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 346-34-9 ]

* 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 [ 346-34-9 ]
  • Downstream synthetic route of [ 346-34-9 ]

[ 346-34-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 350-78-7 ]
  • [ 324-03-8 ]
  • [ 346-34-9 ]
Reference: [1] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1958, vol. 148, p. 481,488
[2] Journal of Organic Chemistry, 1956, vol. 21, p. 169
[3] Synlett, 2016, vol. 27, # 10, p. 1516 - 1520
  • 2
  • [ 350-78-7 ]
  • [ 324-03-8 ]
  • [ 346-34-9 ]
Reference: [1] Synthetic Communications, 2010, vol. 40, # 21, p. 3125 - 3134
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 4, p. 935 - 946
[3] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 4, p. 764 - 769
[4] Patent: JP2016/204312, 2016, A, . Location in patent: Paragraph 0111
  • 3
  • [ 387-43-9 ]
  • [ 346-34-9 ]
YieldReaction ConditionsOperation in experiment
56%
Stage #1: at 80℃; for 3 h; Inert atmosphere
Stage #2: With pyridine In dimethyl sulfoxide at 80℃; for 2 h;
General procedure: After setting a reaction vessel equipped with a stirring device, a thermometer and a reflux condenser tube to a nitrogen gas atmosphere, 10.0 g (0.0723 mol) of 4-fluoroindole A was added,200 ml of DMSO was added and dissolved. next,The interior of the container was evacuated to 800 mmbar, NBS (N-bromosuccinimide)26.5 g (0.149 mol) was slowly added,The temperature was raised to 80 ° C. for reaction. The progress of the reaction was measured by LC (Agilent 1200 Agilent Technology) and GC-MS (manufactured by Shimadzu Corporation,GC - MS 2010 PLUS)Pigment by mono Br body (4-fluoro-3-bromoindole)When it disappeared (about 3 hours after the start of the reaction), as a reaction stopper,29.3 g (0.37 mol) of pyridine was added, and the mixture was further stirred for 2 hours.After that, the mixture was allowed to cool to room temperature, 500 ml of ethyl acetate was added,Followed by washing by adding 3percent aqueous sodium thiosulfate solution. next,The organic layer was separated, dehydrated by adding magnesium sulfate, filtered, concentrated,Silica gel column chromatography (toluene: ethyl acetate = 4: 1)To obtain 4-fluoroisatin A. In Example 2, 4-fluoroisatin E was synthesized in the same manner as in Example 2 except that 4-fluoroindole B was changed to 4-fluoroindole E obtained above.
Reference: [1] Patent: JP2016/204312, 2016, A, . Location in patent: Paragraph 0026; 0073; 0077; 0086
  • 4
  • [ 350-78-7 ]
  • [ 324-03-8 ]
  • [ 346-34-9 ]
Reference: [1] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1958, vol. 148, p. 481,488
[2] Journal of Organic Chemistry, 1956, vol. 21, p. 169
[3] Synlett, 2016, vol. 27, # 10, p. 1516 - 1520
  • 5
  • [ 350-78-7 ]
  • [ 324-03-8 ]
  • [ 346-34-9 ]
Reference: [1] Synthetic Communications, 2010, vol. 40, # 21, p. 3125 - 3134
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 4, p. 935 - 946
[3] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 4, p. 764 - 769
[4] Patent: JP2016/204312, 2016, A, . Location in patent: Paragraph 0111
  • 6
  • [ 372-19-0 ]
  • [ 346-34-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 4, p. 935 - 946
  • 7
  • [ 769-10-8 ]
  • [ 346-34-9 ]
Reference: [1] Patent: JP2016/204312, 2016, A,
[2] Patent: JP2016/204312, 2016, A,
  • 8
  • [ 344790-94-9 ]
  • [ 346-34-9 ]
Reference: [1] Patent: JP2016/204312, 2016, A,
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