Home Cart Sign in  
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+
Chemical Structure| 80522-42-5 Chemical Structure| 80522-42-5

Structure of 80522-42-5

Chemical Structure| 80522-42-5

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

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 5-7 days

  • {[ 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

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 80522-42-5 ]

CAS No. :80522-42-5
Formula : C10H21F3O3SSi
M.W : 306.42
SMILES Code : O=S(C(F)(F)F)(O[Si](C(C)C)(C(C)C)C(C)C)=O
MDL No. :MFCD00009913
InChI Key :LHJCZOXMCGQVDQ-UHFFFAOYSA-N
Pubchem ID :2724529

Safety of [ 80522-42-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
Class:8
UN#:3265
Packing Group:

Computational Chemistry of [ 80522-42-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 6
Num. H-bond acceptors 6.0
Num. H-bond donors 0.0
Molar Refractivity 68.29
TPSA ?

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

51.75 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

3.04
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

5.17
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

6.37
Log Po/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.

2.84
Log Po/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

1.07
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.7

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-4.6
Solubility 0.00768 mg/ml ; 0.0000251 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-6.0
Solubility 0.000304 mg/ml ; 0.000000993 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly 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

-2.99
Solubility 0.312 mg/ml ; 0.00102 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

No
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

No
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

Yes
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

Yes
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.

-4.5 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

1.0
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

2.0 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)

3.26

Application In Synthesis of [ 80522-42-5 ]

* 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 [ 80522-42-5 ]

[ 80522-42-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2142-06-5 ]
  • [ 80522-42-5 ]
  • 1-Benzyl-2,5-bis-triisopropylsilanyloxy-1H-pyrrole [ No CAS ]
  • 2
  • [ 33689-29-1 ]
  • [ 80522-42-5 ]
  • [ 205756-59-8 ]
  • 3
  • [ 75476-86-7 ]
  • [ 80522-42-5 ]
  • [ 552867-99-9 ]
  • 4
  • [ 60211-57-6 ]
  • [ 80522-42-5 ]
  • [ 616195-94-9 ]
YieldReaction ConditionsOperation in experiment
79% With 2,6-dimethylpyridine; In dichloromethane; at 0℃; for 2h; To a solution of <strong>[60211-57-6](3,5-dichlorophenyl)methanol</strong> (10.0 g, 56.5 mmol) in methylene chloride (100 mL) at 0 0C was added 2,6-lutidine (16.4 mL, 141 mmol) followed by triisopropylsilyl triflate (19.7 mL, 73.4 mmol), and was stirred at 0 0C for 2 hours. The reaction was diluted with water and the organic layer was separated, washed with brine, dried over Na2SO4, filtered and concentrated. The residue was purified by chromatography on silica gel, eluting with hexane to provide the desired product (14.8 g, 79%). LC/MS: 333 (M+H)+, 1H NMR (CDCl3) delta 7.23 (s, 3H), 4.78 (s, 2H), 1.18 (m, 3H), 1.03 (s, 18H).
  • 5
  • [ 75-52-5 ]
  • [ 80522-42-5 ]
  • [ 147959-19-1 ]
  • 4-(3-amino-2-triisopropylsilanyloxy-propyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 6
  • [ 75-52-5 ]
  • [ 80522-42-5 ]
  • [ 147959-19-1 ]
  • (4S)-2,2-dimethyl-4-[(2S)-2-triisopropylsilanyloxy-3-nitropropyl]oxazolidine-3-carboxylic acid tert-butyl ester [ No CAS ]
  • [ 850996-91-7 ]
  • 7
  • [ 108-48-5 ]
  • [ 75476-86-7 ]
  • [ 80522-42-5 ]
  • [ 552867-99-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In dichloromethane; Example 156, Part A 6-Bromo-2,3-dihydro-1-[[tris(1-methylethyl)silyl]oxy]-1H-indene To <strong>[75476-86-7]6-Bromo-2,3-dihydro-1H-inden-1-ol</strong> (300 mg, 1.41 mmol) in CH2Cl2 (4 mL) was added 2,6-lutidine (151 muL, 1.4 mmol) followed by triisopropylsilyltriflate (378 muL, 1.41 mmol) at room temperature. The reaction was stirred for 30 min then added to 1N HCl and extracted. The organic layer was washed with saturated sodium bicarbonate then brine and dried over MgSO4. The solvent was removed in vacuo and the crude material purified by column chromatography.
  • 8
  • [ 2896-67-5 ]
  • [ 80522-42-5 ]
  • triisopropyl-(2-methoxy-4-methylphenoxy)silane [ No CAS ]
  • 9
  • [ 80522-42-5 ]
  • [ 73724-48-8 ]
  • [ 1353655-04-5 ]
YieldReaction ConditionsOperation in experiment
84% With triethylamine; In dichloromethane; at 0 - 20℃; for 1h;Inert atmosphere; At r.t. a solution of FmocONSu (3.37 g, 10.0 mmol) in 25 mL of Dioxane12 is added over 1h to a solution of L-threonine (1.19 g, 10.0 mmol) and Na2CO3 (1.06 g, 10.0 mmol) in 10 mL Dioxane and 25 mL water. The resulting suspension is stirred overnight and becomes clear. The solvent is evaporated in vacuo and the product is precipitated with 1M HClaq. at pH 4, filtered, washed with water and dissolved in EtOAc. The organic phase is dried (Na2SO4) and evaporated to yield the product quantitatively as a white solid which does not need any further purification. Under argon atmosphere Fmoc-threonine (2.67 g, 7.80 mmol) is dissolved in 32 mL dry MeOH. Then Cs2CO3 (1.40 g, 4.30 mmol) is added.11 After 15 min the solvent is evaporated and the resulting solid is three times suspended in CH2Cl2 and evaporated to remove all the MeOH. The Cs-salt is then suspended in 36 mL of dry DMF under argon atmosphere and stirred with benzylbromide (1.02 mL, 1.47 g, 8.60 mmol) over night at r.t. After evaporation of the solvent in vacuo, the residue is partitioned between water and CH2Cl2. The water phase is subsequently extracted two times with EtOAc. The combined organic phases are dried (Na2SO4) and evaporated. The crude product is purified either by recrystallisation from EtOAc or by silica column chromatography (cyclohexane/EtOAc 4 : 1) to get Fmoc-threoninebenzylester (3.07 g, 7.10 mmol, 91%, Rf = 0.17 (cyclohexane/EtOAc 3 : 1)) as a white solid. The Fmoc-threoninebenzylester (2.16 g, 5.00 mmol) is dissolved in 48 mL dry CH2Cl2 under argon atmosphere. The solution is cooled to 0C and NEt3 (770 muL, 560 mg, 5.50 mmol) and Triisopropylsilyltriflat (1.42 mL, 1.61 g, 5.25 mmol) is added subsequently.12 The mixture is allowed to warm to r.t. and is stirred 1h. Then 30 mL of dilute K2CO3- solution is added. The phases are separated and the water phase is extracted two times with CH2Cl2. The combined organic phases are dried (Na2SO4) and evaporated. The crude product is purified by silica column chromatography (cyclohexane/EtOAc 10 : 1) to get Fmoc(OTIPS)benzylester (2.47 g, 4.20 mmol, 84%, Rf = 0.61 (cyclohexane/EtOAc 3 : 1)) as a colourless oil. Fmoc(OTIPS)benzylester (0.87 g, 1.48 mmol) is dissolved in 7.4 mL dry CH2Cl2 under argon atmosphere. The solution is cooled to 0C and 7.4 mL of 40% (v/v) Piperidine solution in dry CH2Cl2 are added dropwise.13 After 15 min of stirring at 0C, the mixture is concentrated in vacuo at 25C to an oil and put immediately onto the silica column (cyclohexane/EtOAc 5 : 1 + 0.5% NEt3, elution of product with 1 : 1 + 0.5% NEt3). Yield of the title compound 17d is 0.44 g (1.20 mmol, 81%) as a colourless oil.
  • 10
  • [ 51015-29-3 ]
  • [ 80522-42-5 ]
  • triisopropyl((6-methyl-3,4-dihydronaphthalen-1-yl)oxy)silane [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With triethylamine; In dichloromethane; at 20℃; for 2h;Inert atmosphere; To a solution of 20 (0.9 g, 5.3 mmol) in dry DCM (15 mL) under N2 atm was added TEA (1.3 mL, 9.0 mmol), followed by triisopropyl triflate (1.7 mL, 6.4 mmol). The reaction was stirred at room temperature for 2h, washed with cold saturated aqueous NaHCO3 (2×10 mL), dried over anhydrous Na2SO4, concentrated by rotary evaportation, and purified by column chromatography to give triisopropyl((6-methyl-3,4-dihydronaphthalen-1-yl)oxy)silane (17b) (84) 1H NMR (600 MHz, CDCl3) delta 7.41 (d, J=12.0 Hz, 1H), 7.01 (d, J=6.0 Hz, 1H), 6.94 (s, 1H), 5.11 (t, J=6.0 Hz, 1H), 2.71 (t, J=12.0 Hz, 2H), 2.32 (s, 3H), 2.29-2.26 (m, 2H), 1.30-1.24 (m, 3H), 1.12 (d, J=12.0 Hz, 18H). GC-MS (ES) for C20H32OSi [M]+ =316.
 

Historical Records

Technical Information

Categories