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[ CAS No. 131-58-8 ] {[proInfo.proName]}

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Chemical Structure| 131-58-8
Chemical Structure| 131-58-8
Structure of 131-58-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 131-58-8 ]

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Product Details of [ 131-58-8 ]

CAS No. :131-58-8 MDL No. :MFCD00008518
Formula : C14H12O Boiling Point : -
Linear Structure Formula :C6H5C(O)C6H4CH3 InChI Key :CKGKXGQVRVAKEA-UHFFFAOYSA-N
M.W : 196.24 Pubchem ID :67230
Synonyms :

Calculated chemistry of [ 131-58-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.28
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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0646 mg/ml ; 0.000329 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.14 mg/ml ; 0.000712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00109 mg/ml ; 0.00000557 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 131-58-8 ]

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 [ 131-58-8 ]

* 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 [ 131-58-8 ]

[ 131-58-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 76339-61-2 ]
  • [ 108-88-3 ]
  • [ 599-66-6 ]
  • [ 134-84-9 ]
  • [ 131-58-8 ]
  • [ 41908-97-8 ]
  • 2
  • [ 108-88-3 ]
  • [ 599-66-6 ]
  • [ 134-84-9 ]
  • [ 131-58-8 ]
  • [ 41908-97-8 ]
  • 3
  • [ 131-58-8 ]
  • [ 2936-62-1 ]
  • 4
  • [ 615-37-2 ]
  • [ 201230-82-2 ]
  • [ 98-80-6 ]
  • [ 131-58-8 ]
YieldReaction ConditionsOperation in experiment
91% With palladium diacetate; sodium carbonate; In water; at 100℃; under 760.051 Torr; for 10h;Sealed tube; Autoclave; Green chemistry; General procedure: A 75 mL autoclave equipped with a Teflon liner and a magnetic stirrer bar was charged with Pd(OAc)2 (4.48 mg, 2.0 × 10-2 mmol), L (46.7 mg, 4.0 × 10-2 mmol) and H2O (6 mL) and the mixture was stirred at room temperatures for 0.5 h under N2. Then iodobenzene (113 μL, 1 mmol), phenylboronic acid (134 mg, 1.1 mmol), Na2CO3(106 mg, 1 mmol), and n-decane (0.1 mL, GC internal standard) were added. Once sealed, the autoclave was purged three times with CO, and pressurized to 1 atm of CO. The reaction mixture was stirred at 100 C for 2 h. After reaction, the mixture was extracted with diethyl ether (3 × 5 mL). The combined organic layer was concentrated in vacuo and the product was purified by column chromatography. In the recycling experiment, the aqueous phase containing the catalyst was subjected to a second run by charging it with the same substrates as mentioned above, and the reaction performed under the same conditions.
90% With potassium phosphate; nickel dichloride; Trimethylacetic acid; at 80℃; under 760.051 Torr; for 18h;Green chemistry; General procedure: Into a 25 ml reaction flask was successively added nickel chloride (0.01 mmol), substituted or non-substituted aryliodide (table 1) (0.5 mmol), phenylboronic acid (0.75 mmol), potassium phosphate (1.0 mmol), pivalic acid (0.25 mmol) and polyethylene glycol 400 (2.0 g), and introduce one atmospheric pressure carbon monoxide. The reaction mixture at 80 C react until starting material reaction complete and cool to room temperature, pressure reducing evaporate the solvent column chromatography separation to obtain the product. The experimental results are set out in table 1.
81% With potassium fluoride; potassium phosphate; copper; Trimethylacetic acid; at 100℃; under 760.051 Torr; for 24h; General procedure: A 25 mL reaction flask was charged with copper nanoparticles (0.1 mmol)Aryl diiodonium (0.5 mmol),Benzene boronic acid (1.5 mmol),Potassium phosphate (1.0 mmol),Potassium fluoride (0.5 mmol), pivalic acid (0.5 mmol) and polyethylene glycol-400 (2.0 g)And the introduction of an atmospheric carbon monoxide.The reaction mixture was reacted at 100 C until the reaction was complete and cooled to room temperature,The product was isolated by column chromatography after evaporation of the solvent under reduced pressure.
73% With potassium carbonate; at 90℃; under 3361.55 Torr; for 8h;Autoclave;Catalytic behavior; General procedure: In a 100 mL, autoclave equipped with magnetic stirrer (Fig. 1),phenyl boronic acid (1 mmol), iodobenzene (1 mmol), potassiumcarbonate (3 equiv.), anisole (5 mL) and Pd(PS-SAL) catalyst (15 mg,0.01 mmol based on Pd active centre) were added. Then it waspurged three times with carbon monoxide (65 psi) and after closingthe autoclave tightly, it was heated at 90 C. The reaction wascontinued for 8 h, cooled at room temperature then Pd(PS-SAL)catalyst was removed from the reaction system and washeddown with methanol. The organic content was dried out absolutelywith sodium sulfate after work up it with ethyl acetate (3 x 10 mL)followed by water. The unstable components were allowed toevaporate through a rotary evaporator. The solid product wasanalyzed by 1H NMR spectroscopy (supporting information).

  • 5
  • [ 615-37-2 ]
  • [ 201230-82-2 ]
  • [ 780-69-8 ]
  • [ 131-58-8 ]
YieldReaction ConditionsOperation in experiment
80% With dichloro bis(acetonitrile) palladium(II); cesium fluoride; In 1-methyl-pyrrolidin-2-one; at 80℃; under 760.051 Torr; for 6h; General procedure: A mixture of aryl silane (0.5 mmol), aryl iodines (0.5 mmol), PdCl2(MeCN)2 (5 mol%), and CsF (0.5 mmol) was stirred at 80oC for 6 h in NMP (5 mL) under CO (1atm). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product (ethyl acetate/hexane).
  • 6
  • [ 615-37-2 ]
  • [ 201230-82-2 ]
  • [ 71-43-2 ]
  • [ 131-58-8 ]
YieldReaction ConditionsOperation in experiment
87% With bis(η3-allyl-μ-chloropalladium(II)); silver trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 100℃; under 3040.2 Torr; for 24h;Inert atmosphere; Sealed tube; Glovebox; Schlenk technique; Green chemistry; General procedure: Under an inert nitrogen atmosphere, silver triflate (386 mg,1.5 mmol) was transferred to a Teflon sealed thick-walled 50 ml glass reaction vessel equipped with a stir bar, followed by aryl iodide (1.0 mmol), arene (2.0 mmol), DCE (4 ml) and then a freshly prepared stock solution of [Pd(allyl)Cl]2 (0.2 mg, 5 × 10-4 mmol). The vessel was closed, removed from the glovebox, evacuated and backfilled with carbon monoxide three times, and finally pressurized with 4 atm carbon monoxide. After heating at 100 C for 24 h with stirring, the reaction was cooled to room temperature and carbon monoxide was released. The reaction mixture was filtered through Celite, eluting with dichloromethane. Saturated NaHCO3 was added and the aqueous layer was extracted with dichloromethane. The combined organic layers were concentrated in vacuo and the residue was purified by column chromatography (silica gel, gradient hexane/ethyl acetate 0 to 20%) to afford the pure ketone product.
  • 7
  • [ 2936-62-1 ]
  • [ 131-58-8 ]
  • 8
  • [ 19063-56-0 ]
  • [ 131-58-8 ]
  • 3-bromo-7-hydroxy-7-phenyltetrahydro-6H-naphtho[2,3-c]chromen-6-one [ No CAS ]
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