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[ CAS No. 3069-40-7 ] {[proInfo.proName]}

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Chemical Structure| 3069-40-7
Chemical Structure| 3069-40-7
Structure of 3069-40-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3069-40-7 ]

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 :

Calculated chemistry of [ 3069-40-7 ]

Physicochemical Properties

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

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) : -4.71 cm/s

Lipophilicity

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

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.27

Safety of [ 3069-40-7 ]

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 [ 3069-40-7 ]

* 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.

  • Upstream synthesis route of [ 3069-40-7 ]
  • Downstream synthetic route of [ 3069-40-7 ]

[ 3069-40-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2487-90-3 ]
  • [ 111-66-0 ]
  • [ 3069-40-7 ]
YieldReaction ConditionsOperation 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
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 40, p. 12295 - 12299[2] Angew. Chem., 2016, vol. 128, p. 12483 - 12487,5
[3] Journal of Organometallic Chemistry, 2014, vol. 765, p. 59 - 63
[4] Patent: US2017/260215, 2017, A1, . Location in patent: Paragraph 0239; 0243
[5] Angewandte Chemie - International Edition, 2015, vol. 54, # 48, p. 14523 - 14526[6] Angew. Chem., 2015, vol. 127, # 48, p. 14731 - 14734,4
[7] ACS Catalysis, 2016, vol. 6, # 6, p. 3589 - 3593
[8] Chemical Science, 2018, vol. 9, # 10, p. 2817 - 2825
  • 2
  • [ 2487-90-3 ]
  • [ 13389-42-9 ]
  • [ 3069-40-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 40, p. 12295 - 12299[2] Angew. Chem., 2016, vol. 128, p. 12483 - 12487,5
  • 3
  • [ 67-56-1 ]
  • [ 111-66-0 ]
  • [ 3069-40-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2003, vol. 76, # 7, p. 1441 - 1446
  • 4
  • [ 592-99-4 ]
  • [ 3069-40-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1974, p. 2166 - 2170
  • 5
  • [ 67-56-1 ]
  • [ 5283-66-9 ]
  • [ 3069-40-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1974, p. 2166 - 2170
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