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

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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| 2996-92-1
Chemical Structure| 2996-92-1
Structure of 2996-92-1 * Storage: {[proInfo.prStorage]}
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Product Citations

Product Details of [ 2996-92-1 ]

CAS No. :2996-92-1 MDL No. :MFCD00025689
Formula : C9H14O3Si Boiling Point : -
Linear Structure Formula :- 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 Ų

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:
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.

  • Upstream synthesis route of [ 2996-92-1 ]
  • Downstream synthetic route of [ 2996-92-1 ]

[ 2996-92-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1450-85-7 ]
  • [ 2996-92-1 ]
  • [ 7431-45-0 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 14, p. 5118 - 5121
  • 2
  • [ 288-88-0 ]
  • [ 2996-92-1 ]
  • [ 13423-60-4 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 44, p. 7845 - 7848
  • 3
  • [ 1453-82-3 ]
  • [ 2996-92-1 ]
  • [ 3034-31-9 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 13, p. 2427 - 2429
  • 4
  • [ 2996-92-1 ]
  • [ 95-53-4 ]
  • [ 1205-39-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 5, p. 869 - 873
  • 5
  • [ 681-84-5 ]
  • [ 20699-69-8 ]
  • [ 2996-92-1 ]
  • [ 6843-66-9 ]
YieldReaction ConditionsOperation in experiment
77% at 80℃; for 2 h; Inert atmosphere; Schlenk technique In a nitrogen-filled drybox, aryl manganese compound represented by the followingformula into a glass vial (30.0 mg, 0.039 mmol) and the internal standard eicosane (10.0 mg,0.035 mmol) was charged and added toluene 1mL and the. It was prepared in a separate vial Si(OEt) 4 and (16.0mg, 0.077mmol) was added thereto using a toluene 1 mL. The reaction wascarried out with stirring for 24 hours at 100 ° C. By Shimadzu GC-2010 gas chromatograph,SiPh (OEt) 3 is 80percent, SiPh 2 (OEt) 2, it was confirmed that have generated 11percent.
Reference: [1] Patent: JP2016/34912, 2016, A, . Location in patent: Paragraph 0031
  • 6
  • [ 108-86-1 ]
  • [ 2996-92-1 ]
  • [ 6843-66-9 ]
YieldReaction ConditionsOperation in experiment
232 g With magnesium In tetrahydrofuran; toluene at 60 - 70℃; for 1 h; Inert atmosphere [0048] Practical Example 1 24.3 g (1.0 mol) of flake-like magnesium produced by Wako Pure Chemical Industries, Ltd. (1.74 specific gravity), 54.0 g (0.75 mol) of tetrahydrofuran produced by Tokyo Chemical Industry Co., Ltd., 92.1 g (1.0 mol) of toluene produced by Tokyo Chemical Industry Co., Ltd., and 198.3 g (1.0 mol) of phenyltrimethoxysilane (Z-6126 SILANE) produced by Dow Corning were loaded into a 1 L 4-neck flask equipped with a nitrogen gas feed tube, thermometer, Dimroth type condenser, and dripping funnel. While the mixture was stirred, the mixture was heated to 60°C. Thereafter, 157.0 g (1.0 mol) of phenyl bromide produced by Sigma-Aldrich was added dropwise at 60 to 70°C. After completion of trickling addition, the mixture was further stirred for 1 h, and then was cooled to 30°C. The generated slurry was suction filtered using glass filter paper GC90 manufactured by Advantec, and the byproduct methoxymagnesium bromide was removed by filtration. The tetrahydrofuran was removed by distillation using an evaporator to obtain 232.0 g of the product. The product was confirmed by GC-MS to be diphenyldimethoxysilane (86.8percent purity).
Reference: [1] Patent: WO2013/100166, 2013, A1, . Location in patent: Paragraph 0048
  • 7
  • [ 2996-92-1 ]
  • [ 100-59-4 ]
  • [ 6843-66-9 ]
YieldReaction ConditionsOperation in experiment
200.2 g at 60 - 70℃; for 1 h; Inert atmosphere [0047] Comparative Example 1 500 mL of a phenyl magnesium chloride solution (produced by Sigma-Aldrich, 32 percent by weight tetrahydrofuran solution, 2 mol/L, 1.0 mol equivalents of phenyl magnesium chloride) was loaded into a 1 L 4-neck flask equipped with a nitrogen gas feed tube, thermometer, Dimroth type condenser, and dripping funnel. While the mixture was stirred, the mixture was heated to 60°C. Thereafter, 193.8 g (1.0 mol) of phenyltrimethoxysilane was added dropwise at 60 to 70°C. After completion of trickling addition, the mixture was further stirred for 1 h at 70°C, and then was cooled to 30°C. The generated slurry was suction filtered using glass filter paper GC90 manufactured by Advantec, and the byproduct methoxymagnesium bromide was removed by filtration. The tetrahydrofuran was removed by distillation using an evaporator to obtain 200.2 g of the product. The product was confirmed by MS-GC to be diphenyldimethoxysilane(66.1 percent purity).
Reference: [1] Patent: WO2013/100166, 2013, A1, . Location in patent: Paragraph 0047
  • 8
  • [ 681-84-5 ]
  • [ 2996-92-1 ]
  • [ 6843-66-9 ]
Reference: [1] Journal of Organometallic Chemistry, 2016, vol. 820, p. 14 - 19
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