94242-85-0|2,4,4,5,5-Pentamethyl-1,3,2-dioxaborolane| Ambeed

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 94242-85-0

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

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

Quality Control of [ 94242-85-0 ] 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 [ 94242-85-0 ]

CAS No. :	94242-85-0
Formula :	C₇H₁₅BO₂
M.W :	142.00
SMILES Code :	CC1(C)C(C)(C)OB(C)O1
MDL No. :	MFCD09027082
InChI Key :	FOQJHZPURACERJ-UHFFFAOYSA-N
Pubchem ID :	11759390

Safety of [ 94242-85-0 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Class:	3
UN#:	3272
Packing Group:	Ⅲ

Computational Chemistry of [ 94242-85-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	42.71
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	18.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
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	1.61
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.71
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.	0.57
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	0.59
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.9

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.73
Solubility	2.62 mg/ml ; 0.0184 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.61
Solubility	3.49 mg/ml ; 0.0246 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-1.84
Solubility	2.05 mg/ml ; 0.0144 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	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	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.	-6.02 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)	2.41

Application In Synthesis of [ 94242-85-0 ]

* 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 [ 94242-85-0 ]

[ 94242-85-0 ] Synthesis Path-Downstream 1~35

1
[ 67-56-1 ]
[ 77877-19-1 ]
[ 94242-85-0 ]
[ 74-95-3 ]
[ 66767-61-1 ]
[ 66767-60-0 ]
[ 34293-67-9 ]

References: [1]Journal of Organic Chemistry,1994,vol. 59,p. 5734 - 5741.

2
[ 67-56-1 ]
[ 94242-85-0 ]
[ 150968-18-6 ]
[ 74-95-3 ]
[ 66767-61-1 ]

References: [1]Journal of Organic Chemistry,1994,vol. 59,p. 5734 - 5741.

3
[ 150-46-9 ]
2,3-dimethylbutane-2,3-diol hexahydrate [ No CAS ]
[ 94242-85-0 ]

Yield	Reaction Conditions	Operation in experiment
36%	With methyllithium; In sulfuric acid; water;	EXAMPLE 18 Preparation of 2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (2, R=CH3). To a flask containing 500 mL ether at -72° was added a solution of 714 mL of methyllithium (1.4M, 1.0 mol), and, simultaneously, a solution of 170 mL of triethylborate (146 g, 1.0 mol) in 544 mL of ether. These reactants were added slowly, maintaining reaction temperature below -55°. After addition was complete, the reaction mixture was warmed to room temperature and stirred for 16 hours. At the end of this period, the reaction mixture was cooled in ice and treated with 250 mL of 40percent sulfuric acid, maintaining mixture temperature below 25°. After stirring the resulting reaction product at room temperature for 16 hours, a top layer was separated, and the remaining bottom layer was extracted four times with 200 mL portions of n-hexane. The combined organic layers were dried over MgSO4 and solvent was removed by evaporation at reduced pressure, providing 81.0 g of an oil. This oil was dissolved in 400 mL of ether, contacted with 200 g (0.884 mol) pinacol hexahydrate, and stirred for 16 hours. At the end of this period, the top layer was separated and the bottom layer extracted with 4 200 mL portions of n-hexane. The combined organic layers were stirred with 25 mL of water, providing a solid which was removed by filtration. The filtrate was concentrated under reduced pressure and then distilled, providing 51.11 g (36percent yield) of the desired material as an oil; bp 42°-46°/30 mm; 1 H NMR (CDCl3, 80 MHz): delta0.23 (s,3); 1.213 (s,12); Anal. Calcd. for C7 H15 O2 B: C, 59.21; H, 10.65; B, 7.61; Found: C, 59.43; H, 10.53; B, 7.40; MS: Calcd. for C7 H15 O2 B, 142.1165; Found: 142.1161.

References: [1]Patent: US4537773,1985,A .

4
[ 67975-91-1 ]
[ 94242-85-0 ]

References: [1]Organometallics,1985,vol. 4,p. 816 - 821.

5
[ 76-09-5 ]
[ 13061-96-6 ]
[ 94242-85-0 ]

References: [1]Chemical Communications,2012,vol. 48,p. 1230 - 1232.
[2]Journal of the American Chemical Society,2000,vol. 122,p. 5455 - 5463.

6
[ 2146-67-0 ]
[ 94242-85-0 ]
[ 94242-86-1 ]

References: [1]Journal of the American Chemical Society,1986,vol. 108,p. 810.

7
[ 154820-94-7 ]
[ 917-54-4 ]
(CH₃)2B(OC₂(CH₃)4O)^(1-) [ No CAS ]
[ 148058-13-3 ]
[ 16996-77-3 ]
[ 94242-85-0 ]

References: [1]Organometallics,1993,vol. 12,p. 1058 - 1067.

8
[ 154820-94-7 ]
[ 917-54-4 ]
[ 148058-13-3 ]
[ 94242-85-0 ]

References: [1]Organometallics,1993,vol. 12,p. 1058 - 1067.

9
[ 593-71-5 ]
[ 94242-85-0 ]
[ 82954-89-0 ]

References: [1]Organometallics,1985,vol. 4,p. 1687 - 1689.

10
[ 917-54-4 ]
[ 94242-85-0 ]
[ 97782-68-8 ]
[ 593-90-8 ]

References: [1]Organometallics,1985,vol. 4,p. 1788 - 1792.

11
[ 110-05-4 ]
[ 94242-85-0 ]
[ 94647-81-1 ]
(C(CH₃)2)2O₂B(CH₂) [ No CAS ]
(C(CH₃)2)(C(CH₂CH₃)O₂B(CH₃)) [ No CAS ]

References: [1]Journal of the American Chemical Society,2000,vol. 122,p. 5455 - 5463.

12
[ 110-05-4 ]
[ 94242-85-0 ]
[ 94647-81-1 ]
(C(CH₃)2)2O₂B(CH₂) [ No CAS ]

References: [1]Journal of the American Chemical Society,2000,vol. 122,p. 5455 - 5463.

13
[ 94242-85-0 ]
C₂O₂B(CH₃)4CHBr [ No CAS ]
(C(CH₃)2)(C(CH₂CH₃)O₂B(CH₃)) [ No CAS ]

References: [1]Chemical Communications,1997,p. 2075 - 2076.

14
[ 12636-72-5 ]
[ 10221-56-4 ]
[ 862131-24-6 ]
[ 94242-85-0 ]

References: [1]Dalton Transactions,2005,p. 2182 - 2187.

15
C₂₅H₂₅BrN₄O₃S [ No CAS ]
[ 94242-85-0 ]
C₂₆H₂₈N₄O₃S [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2244 - 2248.

16
[ 1201898-70-5 ]
[ 94242-85-0 ]
[ 1240815-92-2 ]

References: [1]Angewandte Chemie - International Edition,2010,vol. 49,p. 5142 - 5145.

17
(phenyl)CH(Et)(carbamate) [ No CAS ]
[ 94242-85-0 ]
4,4,5,5-tetramethyl-2-(2-phenylbutan-2-yl)-1,3,2-dioxaborolane [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2010,vol. 49,p. 5142 - 5145.

18
[ 210824-69-4 ]
[ 94242-85-0 ]
[ 909187-69-5 ]