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[ CAS No. 2551-83-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 2551-83-9
Chemical Structure| 2551-83-9
Structure of 2551-83-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2551-83-9 ]

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Product Details of [ 2551-83-9 ]

CAS No. :2551-83-9 MDL No. :MFCD00053865
Formula : C6H14O3Si Boiling Point : -
Linear Structure Formula :H2CCHCH2Si(OCH3)3 InChI Key :LFRDHGNFBLIJIY-UHFFFAOYSA-N
M.W : 162.26 Pubchem ID :75698
Synonyms :

Calculated chemistry of [ 2551-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.6
TPSA : 27.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : -0.65
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.4 mg/ml ; 0.0394 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.11 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 10.1 mg/ml ; 0.0619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.61

Safety of [ 2551-83-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2551-83-9 ]

* 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 [ 2551-83-9 ]

[ 2551-83-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3382-18-1 ]
  • [ 2551-83-9 ]
  • [ 181220-97-3 ]
  • 2
  • [ 2551-83-9 ]
  • [ 69655-76-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; acetone; at 40℃; for 48h; The octavinyl-POSS was synthesis by hydrolysis condensation reactionof vinymethyltrimethoxysilane (VTMO) [27], as shown in Fig.S2. Acetone (675 mL) and VTMO (67 g) were placed in a 1 L flask,which was mixed evenly under magnetic stirring. A mixed solution ofconcentrated hydrochloric acid (112.6 mL) and distilled water (130 mL)was added dropwise to the reactants, followed by reflux at 40 C for48 h. Thereafter, the reaction mixture turned brown and a white soliddeposited on the flask wall. The solvent mixture was poured into a flaskfor recycling, the white solid was separated and washed with ethanolfor three times and then dried at 60 C. The crude product was recrystallizedto obtain the octavinyl-POSS in a mixed solvent of dichloromethaneand acetone (volume ratio 1:3). The molecular structuralformula and simulation structure of octavinyl-POSS are shown inFig. S3.
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