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[ CAS No. 2996-92-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2996-92-1
Chemical Structure| 2996-92-1
Structure of 2996-92-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2996-92-1 ]

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Product Details of [ 2996-92-1 ]

CAS No. :2996-92-1 MDL No. :MFCD00025689
Formula : C9H14O3Si Boiling Point : -
Linear Structure Formula :Si(OCH3)3(C6H5) InChI Key :ZNOCGWVLWPVKAO-UHFFFAOYSA-N
M.W : 198.29 Pubchem ID :18137
Synonyms :

Calculated chemistry of [ 2996-92-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.68
TPSA : 27.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.11
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.823 mg/ml ; 0.00415 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.35 mg/ml ; 0.00681 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.256 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.46

Safety of [ 2996-92-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P260-P280-P303+P361+P353-P305+P351+P338-P370+P378 UN#:1993
Hazard Statements:H226-H302-H373 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2996-92-1 ]

* 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 [ 2996-92-1 ]

[ 2996-92-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1453-82-3 ]
  • [ 2996-92-1 ]
  • [ 3034-31-9 ]
  • 2
  • [ 2905-65-9 ]
  • [ 2996-92-1 ]
  • [ 16606-00-1 ]
YieldReaction ConditionsOperation in experiment
70% With NHC-Pd(II)-Im; tetrabutyl ammonium fluoride; In toluene; at 120℃; for 3h;Inert atmosphere; General procedure: Under N2 atmosphere, NHC-Pd(II)-Im 1 (1.0 mol%), dry toluene (2.0 mL), aryl chlorides 2 (0.81 mmol), aryltrimethoxysilanes 3 (2.0 equiv) and TBAF?3H2O (2.0 equiv) were successively added into a Schlenk reaction tube. Then the tube was placed in a 120 C oil bath and stirred for 3 h. The mixture was then allowed to cool to room temperature, diluted with ethyl acetate and washed with brine, dried over anhydrous Na2SO4, concentrated in vacuo and then purified by flash chromatography to give the pure products 4.
  • 3
  • [ 1885-38-7 ]
  • [ 2996-92-1 ]
  • [ 2286-54-6 ]
  • 4
  • [ 585-79-5 ]
  • [ 2996-92-1 ]
  • [ 2113-58-8 ]
YieldReaction ConditionsOperation in experiment
92% With tetrabutyl ammonium fluoride; caesium carbonate; In 1,4-dioxane; water; at 80℃; for 6h; General procedure: For catalyst test, in a typical method, 1mmol of aryl halide, 2 mmol of PTMS, 1 mmol of TBAF, 1 mmol of Cs2CO3, 0.3 mol% (0.10 g) of NHC-Pd/SBA-15/IL were mixed to react in 2 mL dioxane:H2O (2:1) at 80C for 8 h afterwards, the reaction mixture was cooled to room temperature and the catalyst was separated by filtration and with DCM. Work-up step was performed by DCM (organic solvent) and distilled water. Then, the organic solution was evaporated and the residue was purified by column chromatography and the product. All obtained products are known and characterized and compared with physical and instrumental methods.
87% With TAd-PEPPSI; sodium hydroxide; In 1,4-dioxane; water; at 80℃; for 4h;Inert atmosphere; General procedure: Under nitrogen, a 20mL Schlenk tube containing a stirring bar was charged with sodium hydroxide (120mg, 3.0mmol), TAd-PEPPSI (6.4mg, 0.010mmol), aryl bromide 5 (1.0mmol), trimethoxyphenylsilane 6 (224μL, 1.2mmol) and 1,4-dioxane (4mL)/H2O (2mL). The mixture was stirred at 80C for 4h. After the mixture was allowed to cool to room temperature, water (5mL) was added and the mixture was extracted with three portions of ethyl acetate (15mL), dried with MgSO4, and filtered. The solvent was removed under reduced pressure to give the crude product. The product was isolated by PTLC (hexane/ethyl acetate).
  • 5
  • [ 919-30-2 ]
  • [ 3027-21-2 ]
  • [ 2996-92-1 ]
  • poly(γ-aminopropyltriethoxysilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Aminofunctional Silicone Resins B1-B6 were prepared in the following manner. Phenyltrimethoxysilane and/or phenylmethyldimethoxysilane, catalyzed by trifluoromethanesulfonic acid (TFMSA), were hydrolyzed with deionized water, followed by distillative removal of by-product alcohol. Hexamethyldisiloxane (HMDS) and additional water were added and the mixture heated to 50-60° C. optionally followed by distillative removal of volatiles. gamma-Aminopropyltriethoxysilane (APTES) or gamma-aminopropyldiethoxymethylsilane (APDEMS) were added along with additional water, followed by distillative removal of alcohol. Toluene, additional water and optionally a catalytic amount of 1.0 N aqueous potassium hydroxide were added and water removed via azeotrope. If added the hydroxide was neutralized with 1.0 N aqueous HCl, and water again removed via azeotrope. The mixture was filtered and solvent removed. The amount of each ingredient is shown in Table 1 below. The final aminofunctional silicone resin composition, wt percent phenyl (Ph), wt percent R2SiO (D), wt percent Me2SiO (D(Me2)), mole percent amino (-CH2CH2CH2NH2), wt percent amine (-NH2), and -NH- (Amine H) equivalent weight are shown in Table 2 below.
  • 6
  • [ 3179-76-8 ]
  • [ 3027-21-2 ]
  • [ 2996-92-1 ]
  • poly(γ-aminopropyldiethoxymethylsilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Arninofunctional Silicone Resins A1-A9 were prepared in the following manner. A mixture of phenyltrimethoxysilane, phenylmethyldimethoxysilane, gamma-aminopropyltriethoxysilane (APTES), and/or gamma-aminopropyldiethoxymethylsilane (APDEMS) was optionally dissolved in aromatic solvent and hydrolyzed with deionized water, followed by distillative removal of by-product alcohol. The resulting structure was optionally reacted with trimethylethoxysilane, hexamethyldisilazane (HMDZ), APDEMS and/or dimethyldimethoxysilane, additional solvent and additional water added, a catalytic amount of aqueous potassium hydroxide optionally added and the water removed via azeotrope. The hydroxide, if added, was neutralized with aqueous HCl or acetic acid, and water removed again via azeotrope. The mixture was filtered and solvent removed to yield silicone resin product. The amount of each ingredient is shown in Table 1 below. The final aminofunctional silicone resin composition, wt percent phenyl (Ph), wt percent R2SiO (D), wt percent Me2SiO (D(Me2)), mole percent amino (-CH2CH2CH2NH2), wt percent amine (-NH2), and -NH- (Amine H) equivalent weight are shown in Table 2 below.
  • 7
  • [ 3179-76-8 ]
  • [ 3027-21-2 ]
  • [ 2996-92-1 ]
  • poly(γ-aminopropyldiethoxymethylsilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Arninofunctional Silicone Resins A1-A9 were prepared in the following manner. A mixture of phenyltrimethoxysilane, phenylmethyldimethoxysilane, gamma-aminopropyltriethoxysilane (APTES), and/or gamma-aminopropyldiethoxymethylsilane (APDEMS) was optionally dissolved in aromatic solvent and hydrolyzed with deionized water, followed by distillative removal of by-product alcohol. The resulting structure was optionally reacted with trimethylethoxysilane, hexamethyldisilazane (HMDZ), APDEMS and/or dimethyldimethoxysilane, additional solvent and additional water added, a catalytic amount of aqueous potassium hydroxide optionally added and the water removed via azeotrope. The hydroxide, if added, was neutralized with aqueous HCl or acetic acid, and water removed again via azeotrope. The mixture was filtered and solvent removed to yield silicone resin product. The amount of each ingredient is shown in Table 1 below. The final aminofunctional silicone resin composition, wt percent phenyl (Ph), wt percent R2SiO (D), wt percent Me2SiO (D(Me2)), mole percent amino (-CH2CH2CH2NH2), wt percent amine (-NH2), and -NH- (Amine H) equivalent weight are shown in Table 2 below.
  • 8
  • [ 3179-76-8 ]
  • [ 3027-21-2 ]
  • [ 2996-92-1 ]
  • poly(γ-aminopropyldiethoxymethylsilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Arninofunctional Silicone Resins A1-A9 were prepared in the following manner. A mixture of phenyltrimethoxysilane, phenylmethyldimethoxysilane, gamma-aminopropyltriethoxysilane (APTES), and/or gamma-aminopropyldiethoxymethylsilane (APDEMS) was optionally dissolved in aromatic solvent and hydrolyzed with deionized water, followed by distillative removal of by-product alcohol. The resulting structure was optionally reacted with trimethylethoxysilane, hexamethyldisilazane (HMDZ), APDEMS and/or dimethyldimethoxysilane, additional solvent and additional water added, a catalytic amount of aqueous potassium hydroxide optionally added and the water removed via azeotrope. The hydroxide, if added, was neutralized with aqueous HCl or acetic acid, and water removed again via azeotrope. The mixture was filtered and solvent removed to yield silicone resin product. The amount of each ingredient is shown in Table 1 below. The final aminofunctional silicone resin composition, wt percent phenyl (Ph), wt percent R2SiO (D), wt percent Me2SiO (D(Me2)), mole percent amino (-CH2CH2CH2NH2), wt percent amine (-NH2), and -NH- (Amine H) equivalent weight are shown in Table 2 below.
  • 9
  • [ 3179-76-8 ]
  • [ 3027-21-2 ]
  • [ 2996-92-1 ]
  • poly(γ-aminopropyldiethoxymethylsilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Aminofunctional Silicone Resins B1-B6 were prepared in the following manner. Phenyltrimethoxysilane and/or phenylmethyldimethoxysilane, catalyzed by trifluoromethanesulfonic acid (TFMSA), were hydrolyzed with deionized water, followed by distillative removal of by-product alcohol. Hexamethyldisiloxane (HMDS) and additional water were added and the mixture heated to 50-60° C. optionally followed by distillative removal of volatiles. gamma-Aminopropyltriethoxysilane (APTES) or gamma-aminopropyldiethoxymethylsilane (APDEMS) were added along with additional water, followed by distillative removal of alcohol. Toluene, additional water and optionally a catalytic amount of 1.0 N aqueous potassium hydroxide were added and water removed via azeotrope. If added the hydroxide was neutralized with 1.0 N aqueous HCl, and water again removed via azeotrope. The mixture was filtered and solvent removed. The amount of each ingredient is shown in Table 1 below. The final aminofunctional silicone resin composition, wt percent phenyl (Ph), wt percent R2SiO (D), wt percent Me2SiO (D(Me2)), mole percent amino (-CH2CH2CH2NH2), wt percent amine (-NH2), and -NH- (Amine H) equivalent weight are shown in Table 2 below.
  • 10
  • [ 3179-76-8 ]
  • [ 3027-21-2 ]
  • [ 2996-92-1 ]
  • poly(γ-aminopropyldiethoxymethylsilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Aminofunctional Silicone Resins B1-B6 were prepared in the following manner. Phenyltrimethoxysilane and/or phenylmethyldimethoxysilane, catalyzed by trifluoromethanesulfonic acid (TFMSA), were hydrolyzed with deionized water, followed by distillative removal of by-product alcohol. Hexamethyldisiloxane (HMDS) and additional water were added and the mixture heated to 50-60° C. optionally followed by distillative removal of volatiles. gamma-Aminopropyltriethoxysilane (APTES) or gamma-aminopropyldiethoxymethylsilane (APDEMS) were added along with additional water, followed by distillative removal of alcohol. Toluene, additional water and optionally a catalytic amount of 1.0 N aqueous potassium hydroxide were added and water removed via azeotrope. If added the hydroxide was neutralized with 1.0 N aqueous HCl, and water again removed via azeotrope. The mixture was filtered and solvent removed. The amount of each ingredient is shown in Table 1 below. The final aminofunctional silicone resin composition, wt percent phenyl (Ph), wt percent R2SiO (D), wt percent Me2SiO (D(Me2)), mole percent amino (-CH2CH2CH2NH2), wt percent amine (-NH2), and -NH- (Amine H) equivalent weight are shown in Table 2 below.
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