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CAS No. : | 3069-40-7 | MDL No. : | MFCD00043053 |
Formula : | C11H26O3Si | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NMEPHPOFYLLFTK-UHFFFAOYSA-N |
M.W : | 234.41 | Pubchem ID : | 76485 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 66.11 |
TPSA : | 27.69 Ų |
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) : | -4.71 cm/s |
Log Po/w (iLOGP) : | 3.77 |
Log Po/w (XLOGP3) : | 4.26 |
Log Po/w (WLOGP) : | 3.23 |
Log Po/w (MLOGP) : | 1.32 |
Log Po/w (SILICOS-IT) : | 1.42 |
Consensus Log Po/w : | 2.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.32 |
Solubility : | 0.113 mg/ml ; 0.000482 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.55 |
Solubility : | 0.00656 mg/ml ; 0.000028 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0596 mg/ml ; 0.000254 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.27 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.9% | Stage #1: for 0.0833333 h; Stage #2: at 90℃; for 5 h; |
General procedure: All catalysis reaction operations were performed in a 10 mL flat-bottomed tube without protection from air. The alkene (4.0 mmol) and the requisite amount of catalyst were placed in a dried tube and the reaction mixture was stirred for 5 min. Thereafter, the silane (4.4 mmol) was added and the resulting mixture was heated and stirred for the requisite time and then cooled to room temperature. The product phase was separated by decantation and the conversion of the alkene and the selectivity were determined by GC–MS analysis on an Agilent 26890N/59731 apparatus equipped with a DB-5 column (30 m × 2.5 mm × 0.25 μm). 1H NMR (400 MHz) and 13C NMR (100.6 MHz) spectra were recorded on a Bruker Advance spectrometer using TMS as an internal standard. Methanol-d4 and DMSO-d6 were used as solvents. |
40% | With cobalt pivalate; [1,3-bis(2,4,6-trimethylphenyl)imidazol]-2-ylidene In neat (no solvent) at 80℃; for 24 h; Inert atmosphere | [Example 27] Hydrosilylation Reaction of 1-octene with Trimethoxysilane Using Cobalt Pivalate and IMes (0243) A screw-top vial was charged with 3 mg (0.01 mmol) of cobalt pivalate in Synthesis Example 3 as a catalyst, 6 mg (0.02 mmol) of IMes as a NHC ligand, 171 μl, (1.3 mmol) of trimethoxysilane as a hydrosilane, and 157 μl, (1.0 mmol) of 1-octene. The contents were stirred at 80° C. for 24 hours. After cooling, analysis was made by 1H-NMR spectroscopy to determine the structure and yield of the product. As a result, it was confirmed that the signal assigned to the reactant disappeared completely. Instead, a multiplet at 0.65 ppm indicative of the signal assigned to proton on silicon-adjoining carbon in the desired product was observed, from which a yield was computed. The results are shown in Table 3 |
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