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[ CAS No. 780-69-8 ] {[proInfo.proName]}

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Chemical Structure| 780-69-8
Chemical Structure| 780-69-8
Structure of 780-69-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 780-69-8 ]

CAS No. :780-69-8 MDL No. :MFCD00009065
Formula : C12H20O3Si Boiling Point : -
Linear Structure Formula :(C2H5O)3Si(C6H5) InChI Key :JCVQKRGIASEUKR-UHFFFAOYSA-N
M.W : 240.37 Pubchem ID :13075
Synonyms :

Calculated chemistry of [ 780-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.1
TPSA : 27.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.43
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.203 mg/ml ; 0.000844 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.118 mg/ml ; 0.000492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0189 mg/ml ; 0.0000785 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.95

Safety of [ 780-69-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P260-P370+P378 UN#:1993
Hazard Statements:H225-H373-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 780-69-8 ]

* 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 [ 780-69-8 ]

[ 780-69-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 645-00-1 ]
  • [ 780-69-8 ]
  • [ 2113-58-8 ]
YieldReaction ConditionsOperation in experiment
92% General procedure: A mixture of TBAF·3H2O (1.2 mmol) and triethoxy(phenyl)silane (1.2 mmol) in DMF (2 ml) was stirred at room temperature for 1 h, then the aryl halide (1 mmol) and ortho-palladated catalyst (0.4 mol %) were added and the mixture placed into a Milestone microwave reactor. Initially the microwave irradiation was set at 600 W, and the temperature was ramped from room temperature to the desired temperature (100 C). Once this was reached, the mixture was held at this temperature until the reaction was complete. The mixture was stirred continuously and monitored by both TLC and GC. After the reaction was complete, the mixture was cooled to room temperature, and was extracted with Et2O (30 ml). The organic phase was washed with H2O (30 ml), and dried over MgSO4, filtered, and concentrated under reduced pressure using a rotary evaporator. The residue was purified by silica gel column chromatography.
  • 2
  • [ 780-69-8 ]
  • [ 15898-46-1 ]
  • [ 2113-58-8 ]
  • 3
  • [ 780-69-8 ]
  • [ 99-09-2 ]
  • [ 2113-58-8 ]
YieldReaction ConditionsOperation in experiment
General procedure: The concentration of0.25mol aniline was dissolved in the mixture of 63 ml HCl and 63 ml water in600 ml beaker. After cooled to 0-5 oC with stirring, anilinehydrochloride crystallization. Aqueous solution of sodium nitrite (18gdissolved in 40 ml water) was added into beaker dropwise with stirring, keepingthe temperature under 5 oC. 40 g of sodium tetrafluoroboratesolution dissolved in 80 ml water was added to the diazonium salt solution, andthen continue to stir for 10 minutes. The solid was immediately washed by 10 ml5 % solution of sodium tetrafluoroborate for three times after filtered, andthen washed by 15 ml methanol twice to afford diazonium salt.A mixture of arenediazonium tetrafluoroborate salt(0.5 mmol), Pd(OAc)2 (5 mol%), TBAF (0.5 mmol) and aryl silanes (0.6mmol) was stirred in water (1 mL) at room termperature for 6 h. Afterwards, thereaction solution was filtered through a filter paper and the solution wasextracted by Et2O (1 mL) for three times. The organic phase wascombined and evaporated under reduced pressure. The residue was purified on aSiO2 column to afford the desired product.
  • 4
  • [ 153034-86-7 ]
  • [ 780-69-8 ]
  • [ 42260-39-9 ]
  • [ 53344-74-4 ]
  • 5
  • [ 570-02-5 ]
  • [ 780-69-8 ]
  • [ 64461-92-3 ]
YieldReaction ConditionsOperation in experiment
56% With palladium(II) trifluoroacetate; C30H30N4; silver fluoride; In N,N-dimethyl acetamide; at 100℃; for 2h; General procedure: To a mixture of aryl(trialkoxy)silane(0.20 mmol), AgF (76.6 mg, 0.60 mmol), Pd(TFA)2 (5.0 mg, 0.015 mmol,7.5 mol %), and ligand 1g (6.7 mg, 0.015 mmol, 7.5 mol %) in DMAc (1.0 mL)was added arylcarboxylic acid (0.40 mmol) at room temperature under an atmosphere of air. After the mixture was stirred at 100?or 110?C for 2-8 h, the mixture was diluted with ethyl acetate and water. The organic layer was washed with brine, dried over MgSO4, and concentrated under reduced pressure. The residue was purified by silica gel chromatography (hexane/EtOAc = 20:1).
  • 6
  • [ 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).
  • 7
  • [ 32340-38-8 ]
  • [ 780-69-8 ]
  • [ 15784-39-1 ]
  • 8
  • [ 585-79-5 ]
  • [ 780-69-8 ]
  • [ 2113-58-8 ]
  • 9
  • [ 780-69-8 ]
  • [ 103962-05-6 ]
  • [ 71274-84-5 ]
YieldReaction ConditionsOperation in experiment
61% With bis-triphenylphosphine-palladium(II) chloride; tetrabutylphosphonium 4-ethoxyvalerate; tetrabutyl ammonium fluoride; at 130℃; for 24h;Green chemistry; General procedure: In a 4 mL screw-cap vial, 0.5 mmol of the corresponding iodoarene compounds, 1.5 eq of the corresponding silane, 1.5 eq of tetrabutylammonium fluoride (TBAF), 0.01 eq PdCl2(PPh3)2, and 0.8 mL of tetrabutylphosphonium 4-ethoxyvalerate ([TBP][4EtOV]) ionic liquid were mixed and stirred at 130 C for 24 h. After cooling, the mixture was partitioned between 5 mL of 1 M HCl and 5 mL of pentane. The aqueous phase was extracted subsequently with 3 * 5 mL of pentane. The combined organic phase was washed with brine, dried over MgSO4, and filtered, and the solvent was evaporated under reduced pressure (ca. 1.333 kPa). The residue was purified by chromatography on silica gel (Merck Silicagel 60 (0.063-0.200 mm) for column chromatography (70-230 mesh ASTM)) eluted with n-pentane:EtOAc. The detailed experimental procedure, as well as the characterization of isolated compounds are provided in the Supporting Information.
  • 10
  • [ 780-69-8 ]
  • [ 15164-44-0 ]
  • [ 66-39-7 ]
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