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[ CAS No. 2338-71-8 ] {[proInfo.proName]}

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Chemical Structure| 2338-71-8
Chemical Structure| 2338-71-8
Structure of 2338-71-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2338-71-8 ]

CAS No. :2338-71-8 MDL No. :MFCD00022719
Formula : C9H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :YUAJKGBLPVLADK-UHFFFAOYSA-N
M.W : 163.15 Pubchem ID :259089
Synonyms :

Calculated chemistry of [ 2338-71-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.64
TPSA : 32.86 ?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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.721 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.0 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0515 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 2338-71-8 ]

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

Application In Synthesis of [ 2338-71-8 ]

* 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 [ 2338-71-8 ]

[ 2338-71-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5654-97-7 ]
  • [ 2338-71-8 ]
  • [ 1350703-06-8 ]
YieldReaction ConditionsOperation in experiment
85% With piperidine; In methanol; for 5h;Reflux; General procedure: Piperidine (0.08 mL) was added to methanol (25 mL) dissolved in substituted aldehydes 5-7 (0.18 mmol) and starting 2-indolinone derivatives 8-11 (0.18 mmol) which were prepared as described previously refPreviewPlaceHolder[6], refPreviewPlaceHolder[21], refPreviewPlaceHolder[22], refPreviewPlaceHolder[23], refPreviewPlaceHolder[24] and refPreviewPlaceHolder[25]. The mixture was refluxed for 5 h. For the targeted compounds 12-21 and 28-36, the mixture was evaporated to remove the solvent and the residue was purified by column chromatography (CH2Cl2/MeOH 100:1-10:1). For the targeted compounds 22-27, ethyl ether (15 mL) was added to the residue and the yellow precipitate was collected by filtration. The obtained precipitate was subjected to the hydrogen chloride saturated methanol to afford it as hydrochloride derivative. All the targeted compounds 12-36 show moderate to good yields under this reaction condition with the yields of 60-92%.
  • 2
  • [ 2338-71-8 ]
  • [ 32501-05-6 ]
  • (E)-3-((5-fluoro-1H-indol-3-yl)methylene)-1H-pyrrolo[3,2-b]pyridin-2(3H)-one [ No CAS ]
  • (Z)-3-((5-fluoro-1H-indol-3-yl)methylene)-1H-pyrrolo[3,2-b]pyridin-2(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With piperidine; In methanol; for 5h;Reflux; General procedure: Piperidine (0.08 mL) was added to methanol (25 mL) dissolved in substituted aldehydes 5-7 (0.18 mmol) and starting 2-indolinone derivatives 8-11 (0.18 mmol) which were prepared as described previously refPreviewPlaceHolder[6], refPreviewPlaceHolder[21], refPreviewPlaceHolder[22], refPreviewPlaceHolder[23], refPreviewPlaceHolder[24] and refPreviewPlaceHolder[25]. The mixture was refluxed for 5 h. For the targeted compounds 12-21 and 28-36, the mixture was evaporated to remove the solvent and the residue was purified by column chromatography (CH2Cl2/MeOH 100:1-10:1). For the targeted compounds 22-27, ethyl ether (15 mL) was added to the residue and the yellow precipitate was collected by filtration. The obtained precipitate was subjected to the hydrogen chloride saturated methanol to afford it as hydrochloride derivative. All the targeted compounds 12-36 show moderate to good yields under this reaction condition with the yields of 60-92%.
  • 3
  • [ 2338-71-8 ]
  • [ 23077-43-2 ]
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