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[ CAS No. 102593-74-8 ] {[proInfo.proName]}

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Chemical Structure| 102593-74-8
Chemical Structure| 102593-74-8
Structure of 102593-74-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102593-74-8 ]

CAS No. :102593-74-8 MDL No. :MFCD02094038
Formula : C23H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FSYGSBMXRNPJAD-UHFFFAOYSA-N
M.W :358.39 Pubchem ID :7010346
Synonyms :

Calculated chemistry of [ 102593-74-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.04
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 104.34
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 6.07
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 5.22
Consensus Log Po/w : 4.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.98
Solubility : 0.000372 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble
Log S (Ali) : -7.42
Solubility : 0.0000137 mg/ml ; 0.0000000383 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.98
Solubility : 0.0000372 mg/ml ; 0.000000104 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.8

Safety of [ 102593-74-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338-P302+P352-P321-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 102593-74-8 ]

* 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 [ 102593-74-8 ]

[ 102593-74-8 ] Synthesis Path-Downstream   1~9

YieldReaction ConditionsOperation in experiment
5-Allyloxy-2,4-dibenzoylphenol, Δ;
  • 2
  • [ 102593-74-8 ]
  • 2-propyl-4,6-dibenzoylresorcinol [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With hydrogen In dichloromethane at 20℃; for 46h;
  • 3
  • [ 3088-15-1 ]
  • [ 107-05-1 ]
  • [ 102593-74-8 ]
YieldReaction ConditionsOperation in experiment
4.8 g (67%) With hydrogenchloride; sodium hydroxide; tetrabutylammomium bromide 2 EXAMPLE 2 EXAMPLE 2 A round bottomed flask equipped with a reflux condenser and magnetic stirrer was charged with 6.36 g (20 mmol) of 4,6-dibenzoylresorcinol, as prepared in Example 1, and 22 ml of 1.0N aqueous NaOH. 63 mg of tetrabutylammonium bromide and 10.0 ml of allyl chloride were added to produce a reaction mixture. The reaction mixture was stirred vigorously and heated at reflux for about 5 hours. Excess allyl chloride was distilled and recovered and 1 ml of 5% aqueous HCl was added to neutralize any excess base. The resulting solid was filtered and recrystallized from an ethanol/chloroform mixture to yield 4.8 g (67%) of 2-allyl-4,6-dibenzoylresorcinol.
  • 4
  • [ 998-30-1 ]
  • [ 102593-74-8 ]
  • 4,6-dibenzoyl-2-(3-triethoxysilylpropyl)-resorcinol [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene 3 EXAMPLE 3 EXAMPLE 3 5.0 g (14 mmol) of 2-allyl-4,6-dibenzoylresorcinol, as prepared in Example 2, were dissolved in 20 ml of warm toluene. One drop of Karstedt's catalyst (complex of 1,3-divinyl-tetramethyidisiloxane with platinum) was added to produce a mixture. The mixture was heated to 80° C. and 5 ml of triethoxysilane were added. Heating continued for about 1 hour and the mixture was cooled to room temperature. A precipitate formed and was removed by filtration. The filtrate was filtered through silica gel which was washed with chloroform and evaporated under reduced pressure. 7.04 g (96%) of 4,6-dibenzoyl-2-(3-triethoxysilylpropyl) resorcinol were recovered. Ultraviolet spectrum indicated (CHCl3): λmax 289 nm (ε=33,200), 330 nm (shoulder, ε=6,800).
  • 5
  • polystyrene resin supported selenium bromide [ No CAS ]
  • [ 102593-74-8 ]
  • C23H17O4PolSe [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: polystyrene resin supported selenium bromide; (3-allyl-5-benzoyl-2,4-dihydroxy-phenyl)phenylmethanone In chloroform at 20℃; for 0.166667h; Inert atmosphere; Green chemistry; Stage #2: With triethylamine In chloroform at 40℃; for 5h; Inert atmosphere; Green chemistry;
  • 6
  • [ 7648-30-8 ]
  • [ 102593-74-8 ]
  • ethyl-3-(5,7-dibenzoyl-4-hydroxy-2,3-dihydrobenzofuran-2-yl)-2,2-difluoropropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With 1,1'-bis-(diphenylphosphino)ferrocene; tetrakis(triphenylphosphine) palladium(0); potassium acetate In 1,4-dioxane at 80℃; for 20h; Sealed tube; Inert atmosphere; Schlenk technique; chemoselective reaction;
  • 7
  • [ 3088-15-1 ]
  • [ 102593-74-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 12 h / 60 °C / Reflux 2: 24 h / 180 °C / Inert atmosphere; Sealed tube
  • 8
  • [ 102593-73-7 ]
  • [ 102593-74-8 ]
YieldReaction ConditionsOperation in experiment
at 180℃; for 24h; Inert atmosphere; Sealed tube;
  • 9
  • [ 102593-74-8 ]
  • (4-hydroxy-2-methyl-2,3-dihydrobenzofuran-5,7-diyl)bis(phenylmethanone) [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With polyphosphoric acid; air In N,N-dimethyl-formamide at 160℃; for 10h; 2. General Procedure for the Synthesis of carbonyl-containing dihydrobenzofurans/dihydrobenzopyrans 2 (2a-2k) General procedure: To a stirred solution of N,N-dimethylformamide (DMF, 0.3 mL) were added PPA (1 mmol) and carbonyl-containing ortho-allyl/prenylphenols 1 (0.2 mmol) in 5 mL pressure-resistant reaction bottle. The reaction mixture was stirred at 90-160 °C until all starting materials were consumed (2-10 h). The reaction mixture was quenched with water and extracted with ethyl acetate. The organic layer was washed with saturated sodium bicarbonate solution, dried over Na2SO4 and evaporated. The resulting crude compound was purified by silica gel column chromatography, affording the pure dihydrobenzofurans/dihydrobenzopyrans 2.
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