HazMat Fee +

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+

Structure of 2996-92-1

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 2996-92-1

4.5 *For Research Use Only !

{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size	Price	VIP Price	US Stock	Global Stock	In Stock
{[ item.pr_size ]}		Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

{[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

Quality Control of [ 2996-92-1 ] Purity: 98% SDS Specification

COA

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

NMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

CNMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

HPLC

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

LC-MS

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

1-2 Day Shipping
High Quality
Technical Support

Product Details of [ 2996-92-1 ]

CAS No. :	2996-92-1
Formula :	C₉H₁₄O₃Si
M.W :	198.29
SMILES Code :	CO[Si](OC)(OC)C1=CC=CC=C1
MDL No. :	MFCD00025689
InChI Key :	ZNOCGWVLWPVKAO-UHFFFAOYSA-N
Pubchem ID :	18137

Safety of [ 2996-92-1 ]

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

Computational Chemistry of [ 2996-92-1 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	27.69 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.65
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.96
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.77
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.38
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.11
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.17

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.38
Solubility	0.823 mg/ml ; 0.00415 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.17
Solubility	1.35 mg/ml ; 0.00681 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.89
Solubility	0.256 mg/ml ; 0.00129 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.12 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	3.46

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 1~25

1
[ 1453-82-3 ]
[ 2996-92-1 ]
[ 3034-31-9 ]

References: [1]Tetrahedron Letters,2001,vol. 42,p. 2427 - 2429.

2
[ 2905-65-9 ]
[ 2996-92-1 ]
[ 16606-00-1 ]

Yield	Reaction Conditions	Operation 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.

References: [1]Synthesis,2003,p. 2069 - 2073.
[2]Journal of Organometallic Chemistry,2012,vol. 700,p. 132 - 134.
[3]Chemistry - A European Journal,2016,vol. 22,p. 6471 - 6476.

3
[ 1885-38-7 ]
[ 2996-92-1 ]
[ 2286-54-6 ]

References: [1]Organic Letters,2007,vol. 9,p. 2737 - 2740.

4
[ 585-79-5 ]
[ 2996-92-1 ]
[ 2113-58-8 ]

Yield	Reaction Conditions	Operation 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).

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5927 - 5930.
[2]Organic Letters,2007,vol. 9,p. 3639 - 3642.
[3]Journal of Organometallic Chemistry,2015,vol. 791,p. 18 - 23.
[4]Tetrahedron,2015,vol. 71,p. 1509 - 1514.
[5]Synthesis,2008,p. 1415 - 1419.
[6]Applied Organometallic Chemistry,2018,vol. 32.

5
[ 919-30-2 ]
[ 3027-21-2 ]
[ 2996-92-1 ]
poly(γ-aminopropyltriethoxysilane-co-phenylmethyldimethoxysilane-co-phenyltrimethoxysilane) [ No CAS ]