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[ CAS No. 138343-94-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 138343-94-9
Chemical Structure| 138343-94-9
Chemical Structure| 138343-94-9
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Product Details of [ 138343-94-9 ]

CAS No. :138343-94-9 MDL No. :MFCD04112528
Formula : C8H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :WKDSLMNPSVQOES-UHFFFAOYSA-N
M.W : 151.14 Pubchem ID :15512599
Synonyms :

Calculated chemistry of [ 138343-94-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.69
TPSA : 29.1 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 2.82 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 13.0 mg/ml ; 0.0861 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.107 mg/ml ; 0.000708 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 138343-94-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 138343-94-9 ]

* 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 [ 138343-94-9 ]
  • Downstream synthetic route of [ 138343-94-9 ]

[ 138343-94-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 136916-19-3 ]
  • [ 138343-94-9 ]
YieldReaction ConditionsOperation in experiment
67%
Stage #1: With hydrogen In acetic acid for 24 h;
Stage #2: With toluene-4-sulfonic acid In ethanol for 1 h; Heating / reflux
(2-fluoro-6-nitrophenyl)acetic acid (3.3 g, 16.6 mmol) was dissolved in acetic acid (20 mL) and hydrogenated over palladium on carbon (10percent, 0.5 g) at 50 psi for 24 hours. The catalyst was removed by filtration through the Celite.(R). reagent, which was washed with methanol, and the combined organics were then evaporated. The reaction mixture was then dissolved in ethanol (100 mL), 50 mg of para-toluenesulfonic acid was added, and the mixture heated under reflux for 1 hour. The mixture was poured into water, extracted with ethyl acetate, dried over magnesium sulfate, and evaporated. The solid was triturated with hexane/ethyl acetate (95/5) to give 1.7 g, 67percent of 4-fluoro-1,3-dihydro-2H-indol-2-one
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 6, p. 1861 - 1873
[2] Patent: US2006/9509, 2006, A1, . Location in patent: Page/Page column 10
  • 2
  • [ 138343-92-7 ]
  • [ 138343-94-9 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
[2] Patent: US2008/51585, 2008, A1, . Location in patent: Page/Page column 19
  • 3
  • [ 105003-93-8 ]
  • [ 138343-94-9 ]
Reference: [1] Patent: US6153634, 2000, A,
[2] Patent: US6221867, 2001, B1,
  • 4
  • [ 443-86-7 ]
  • [ 138343-94-9 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
  • 5
  • [ 129822-38-4 ]
  • [ 138343-94-9 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
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