Home Cart Sign in  
Chemical Structure| 2746-19-2 Chemical Structure| 2746-19-2

Structure of Himic anhydride
CAS No.: 2746-19-2

Chemical Structure| 2746-19-2

*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

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

Product Citations

Cater, Henry Louis ;

Abstract: The natural world has evolved to seamlessly combine soft and stiff matter to accomplish unique mechanical outcomes. A remarkable example of this is skin, in which extreme softness at low deformation is accompanied by great tensile strengths at large deformation, and thus resistance to rupture. These synergistic mechanical responses represent an enduring goal in the fields of biomimetic materials science and polymer chemistry. In particular, “life-like” synthetic bio-interfacial materials (e.g., prosthetics and wearable electronic devices) remain attractive targets for improving the health and well-being of society. To this end, ring-opening metathesis polymerization (ROMP) is employed to fashion elastomers which surpass state-of-the-art commercial materials in their combined softness, strength, and upper service temperature, showcasing unprecedented versatility. Specifically, through de novo design, norbornene-based thermoplastic elastomers (NBTPEs) are synthesized which possess skin-like moduli (E <100 kPa), high tensile strengths (σmax >6 MPa), and upper service temperatures of ca. 260°C. Amongst other noteworthy properties, the NB-TPEs are shown to be highly elastic, tough, recyclable, shelf-stable, and able to withstand autoclave steam sterilization with minimal changes to mechanical properties. Moreover, optimized methodologies for precision block copolymer synthesis with chelated ROMP catalysts are described. Here, the “ROMP toolbox” is expanded for the future synthesis of new materials. Accessible protocols are systematically examined in detail which make use of bench-stable ROMP in tandem with readily available (i.e., endo-NB derivatives rather than analogous exo counterparts), and benign additives. The merits of the process are showcased, including excellent control over polymer molecular weight and distributions (Mw/Mn <1.1), functional group tolerance, as well as high chain-end fidelity for the preparation of block copolymers via sequential monomer addition. Direct comparisons reveal that living polymerizations with endo display improved chain-end fidelity and robustness vs. their exo counterparts. A suite of techniques are used to elucidate unique thermomechanical differences between the two sets of polymer isomers. Lastly, stereochemistry is leveraged to pattern thermomechanically disparate domains using visible light as a spatiotemporal tool. A crucial aspect of this process discussed in detail is the design and synthesis of a novel organic-soluble pyrylium photocatalyst that enables bulk patterning without additional cosolvents.

Purchased from AmBeed: ;

Alternative Products

Product Details of [ 2746-19-2 ]

CAS No. :2746-19-2
Formula : C9H8O3
M.W : 164.16
SMILES Code : O=C1OC([C@]2([H])[C@@](C3)([H])C=C[C@@]3([H])[C@@]21[H])=O
MDL No. :MFCD00630580
InChI Key :KNDQHSIWLOJIGP-RNGGSSJXSA-N
Pubchem ID :637794

Safety of [ 2746-19-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H317-H318-H334
Precautionary Statements:P261-P272-P280-P285-P302+P352-P304+P341-P305+P351+P338-P310-P321-P333+P313-P363-P501

Computational Chemistry of [ 2746-19-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 0
Fraction Csp3 0.56
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 40.05
TPSA ?

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

43.37 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.33
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

0.66
Log Po/w (WLOGP)?

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

0.51
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.

1.61
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

0.97
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.02

Water Solubility

Log S (ESOL):?

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

-1.27
Solubility 8.74 mg/ml ; 0.0533 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.

-1.15
Solubility 11.7 mg/ml ; 0.0713 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

-0.49
Solubility 53.2 mg/ml ; 0.324 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.

-6.83 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

3.0 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)

3.71

Application In Synthesis of [ 2746-19-2 ]

* 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 [ 2746-19-2 ]

[ 2746-19-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 854601-60-8 ]
  • [ 2746-19-2 ]
  • C32H55NO13 [ No CAS ]
 

Historical Records

Technical Information

Categories