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[ CAS No. 486-25-9 ] {[proInfo.proName]}

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Chemical Structure| 486-25-9
Chemical Structure| 486-25-9
Structure of 486-25-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 486-25-9 ]

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Product Details of [ 486-25-9 ]

CAS No. :486-25-9 MDL No. :MFCD00001141
Formula : C13H8O Boiling Point : -
Linear Structure Formula :- InChI Key :YLQWCDOCJODRMT-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :10241
Synonyms :
Chemical Name :9H-Fluoren-9-one

Calculated chemistry of [ 486-25-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.31
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0256 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0428 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.00152 mg/ml ; 0.00000845 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.96

Safety of [ 486-25-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 486-25-9 ]

* 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.

  • Downstream synthetic route of [ 486-25-9 ]

[ 486-25-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6223-83-2 ]
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  • 2
  • [ 486-25-9 ]
  • [ 13214-64-7 ]
  • [ 19747-05-8 ]
  • 3
  • [ 6050-13-1 ]
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  • [ 6223-83-2 ]
  • 5
  • [ 486-25-9 ]
  • [ 17919-34-5 ]
  • C40H26 [ No CAS ]
  • 7
  • [ 486-25-9 ]
  • [ 525-03-1 ]
YieldReaction ConditionsOperation in experiment
70% With [pentamethylcyclopentadienyl*Ir(N-phenyl-2-pyridinecarboxamidate)Cl]; ammonium formate; In methanol; at 37℃; for 24h; General procedure: A carbonyl compound (0.5 mmol) and Ir1 (1 mol%) were added to a 1.5-dram vial equippedwith a magnetic stir bar in methanol (2.5 mL). Solid HCOONH4 (5 mmol, 10 equiv.) was addedinto the vial and the solution was stirred at 37 C for 15 h. The solvent was evaporated underreduced pressure and then aqueous HCl was added dropwise until a pH of 1-2 was obtained. Thesolution was washed with Et2O (3×5 mL), and the aqueous layer was collected. The aqueoussolution was adjusted to pH 10-12 using KOH. The product was extracted into DCM (3×5 mL)and the combined organic phase was dried over Na2SO4, filtered, and evaporated under reducedpressure to give the isolated product.
  • 8
  • [ 4805-22-5 ]
  • [ 486-25-9 ]
  • [ 1241020-90-5 ]
YieldReaction ConditionsOperation in experiment
16% Synthesis of compound 4 (scheme 3)To a mixture of 2,5-dibromothiophene (0.50 g,1.54mmol) and metal Mg (0.089 g, 3.71 mmol) was added 20 mL of freshly distilled anhydrous THF. After being stirred for 3h at 50 0C, the solution was cooled down to ambient temperature. To another flask containing 9-fluorenone (0.61g, 3.39 mmol) in 10 mL anhydrous THF solution that was cooled to 0 0C, was added the clear solution of the resulting Grignard reagent via a double needle. The mixed solution was then stirred at this temperature for 30 min before being warmed up to ambient temperature by removing the ice bath. After being stirred for another hour, a saturated SnCl2 solution in 10% hydrochloric acid (40 mL) was added dropwise. The color of the solution immediately turned to deep blue. The solution was stirred at ambient temperature for two more hours, and the deep blue precipitate was collected by suction filtration and washed with THF, water, methanol and CH2Cl2 to afford compound 4 as dark blue solid (0.125 g, 16 % yield) . The solubility of compound 4 is very poor in any solvent, and NMR spectrum was not available. MS (MALDI ) : m/ z = 4 92 . 14 ( calcd . for C34H20S2 : 4 92 . 29 ) . HOMO : - 4 . 98 eV, LUMO : - 3 . 70 eV .
  • 9
  • [ 172732-52-4 ]
  • [ 486-25-9 ]
  • [ 13234-79-2 ]
  • 10
  • [ 172732-52-4 ]
  • [ 486-25-9 ]
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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