Home Cart Sign in  
Chemical Structure| 112-49-2 Chemical Structure| 112-49-2

Structure of Triglyme
CAS No.: 112-49-2

Chemical Structure| 112-49-2

*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

DE Stock

US Stock

Asia 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) ]}

  • {[ item.pr_size ]}

In Stock

- +

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

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

Product Citations

Weżgowiec, Joanna ; Czapor-Irzabek, Hanna ; Małysa, Andrzej ; Boening, Klaus ; Kulbacka, Julita ; Więckiewicz, Mieszko

Abstract: Statement of problem: Novel methods for manufacturing intraoral appliances, such as 3-dimensional (3D) printing, offer numerous benefits, but the issue of leaching substances from 3D printed dental polymers requires investigation. Purpose: This study aimed to evaluate the chemical stability of intraoral appliances via monitoring the eluates, weight changes, and in vitro cellular responses. Material and methods: Three materials were compared: Dental LT Clear (for 3D printing), Duran+Durasplint LC (for thermoforming and light-activated polymerization), and Villacryl H Plus (for conventional heat-activated polymerization). After post-processing (no treatment, 24 hours immersion in water, chemical, or ultraviolet C disinfection), specimens were extracted in artificial saliva or methanol for 1, 3, 7, and 30 days at 37 °C. The leachates were identified and quantified using liquid chromatography-tandem mass spectrometry (LC-MS/MS), and the percentage weight increase was calculated. The cytotoxic effects induced in human gingival fibroblasts (HGFs) were assessed using a 3-(4,5-dimethylthiazol-2-yl)−2,5-diphenyltetrazolium bromide (MTT) assay and microscopic observation. Two-way and 1-way analyses of variance (ANOVAs) with the post hoc Tukey or Dunnett test was conducted to statistically evaluate the results (α=.05). Results: The release of 7 chemicals (methyl methacrylate (MMA), ethyl methacrylate (EMA), diurethane dimethacrylate (UDMA), 1,4-butanediol dimethacrylate (BDMA), benzoyl peroxide (BPO), diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide (TPO), and 4-methoxyphenol (MEHQ)) was detected at a level that enabled quantification. The concentration of substances released from Villacryl H Plus was the highest (BPO:12.6 mg/mL). Duran+Durasplint LC was the most stable material. All materials released more substances into methanol than artificial saliva. Dental LT Clear was most susceptible to weight increase upon immersion in artificial saliva (weight change: 2.62%; P<.001), while Villacryl H Plus – in methanol (weight change: 25.15%; P<.001). All the leachates detected exhibited a cytotoxic effect on HGFs. For the lower concentration (0.005 mg/mL), the strongest reduction of the viability of cells was induced by trimethylolpropane triacrylate (TMPTA) (decrease to 47%) and BPO (to 52%). Conclusions: Duran+Durasplint LC revealed favorable chemical stability. For each novel material, the potential biological risks associated with the leakage of compounds must be carefully assessed to ensure the safety of long-term use in intraoral conditions.

Purchased from AmBeed:

Alternative Products

Product Details of [ 112-49-2 ]

CAS No. :112-49-2
Formula : C8H18O4
M.W : 178.23
SMILES Code : COCCOCCOCCOC
MDL No. :MFCD00008504
InChI Key :YFNKIDBQEZZDLK-UHFFFAOYSA-N
Pubchem ID :8189

Safety of [ 112-49-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H319-H360
Precautionary Statements:P201-P202-P264-P280-P305+P351+P338-P308+P313-P337+P313-P405-P501

Computational Chemistry of [ 112-49-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 9
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 44.91
TPSA ?

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

36.92 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.89
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

-0.51
Log Po/w (WLOGP)?

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

0.31
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.

-0.44
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

1.16
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.68

Water Solubility

Log S (ESOL):?

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

-0.03
Solubility 166.0 mg/ml ; 0.934 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.

0.2
Solubility 284.0 mg/ml ; 1.59 mol/l
Class?

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

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

-2.04
Solubility 1.61 mg/ml ; 0.00906 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

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.

-7.75 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

0.0 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<2.0
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)

2.44
 

Historical Records

Technical Information

Categories