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[ CAS No. 3476-86-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3476-86-6
Chemical Structure| 3476-86-6
Structure of 3476-86-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3476-86-6 ]

CAS No. :3476-86-6 MDL No. :MFCD00435356
Formula : C15H10FNO Boiling Point : -
Linear Structure Formula :- InChI Key :QIERHADIMMFZNE-LCYFTJDESA-N
M.W : 239.24 Pubchem ID :5398217
Synonyms :
Chemical Name :3-(4-Fluorobenzylidene)indolin-2-one

Calculated chemistry of [ 3476-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.1
TPSA : 29.1 ?2

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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0547 mg/ml ; 0.000229 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.127 mg/ml ; 0.00053 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.72
Solubility : 0.000454 mg/ml ; 0.0000019 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 3476-86-6 ]

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 [ 3476-86-6 ]

* 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 [ 3476-86-6 ]

[ 3476-86-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 59-48-3 ]
  • [ 459-57-4 ]
  • [ 3476-86-6 ]
YieldReaction ConditionsOperation in experiment
85% With piperidine In ethanol at 90℃; Inert atmosphere General procedure: The appropriate aldehyde (1 equiv) was added to EtOH (3 mL/0.2 mmol) and the mixture was stirred until complete solution. Theoxindole (1 equiv) and piperidine (0.1 equiv) were added, and themixture was heated to 90°C for 3-7 h, and cooled. The resultingprecipitatewas filtered, washed with cold ethanol and dried to givethe pure compound. If necessary, additional recrystallization inethanol was applied to obtain the pure product.
Reference： [1] European Journal of Medicinal Chemistry, 2017, vol. 130, p. 286 - 307
[2] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 5, p. 2077 - 2090
[3] Journal of Chemical Research, 2018, vol. 42, # 5, p. 244 - 246
  • 2
  • [ 59-48-3 ]
  • [ 459-57-4 ]
  • [ 3476-86-6 ]
  • [ 90828-17-4 ]
YieldReaction ConditionsOperation in experiment
25% With piperidine In ethanol for 3 h; Reflux General procedure: The preparation of compounds 3-25 was carried out by refluxing oxindole with different aromatic aldehydes in ethanol in the presence of a catalytic amount of piperidine were refluxed for 3 h. After cooling reaction mixture was concentrated at reduced pressure to obtain solid of 3-oxindole derivatives, then washed with 1:1 mixture of hexane-ethyl acetate (25 mL) and dried to afford titles compoundsin good yields (Table 1). Only in two cases (10 and21), both E and Z isomers were obtained, these isomers wereseparated by column chromatography using 1:9 ethyl acetate: hexane as eluent. The structures of synthetic compounds 3-25 were elucidated by 1H NMR and EI MS. Elemental analysis results were also found to be satisfactory.
Reference： [1] Medicinal Chemistry, 2013, vol. 9, # 5, p. 681 - 688
  • 3
  • [ 104-87-0 ]
  • [ 459-57-4 ]
  • [ 3476-86-6 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 4, p. 615 - 620
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