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Chemical Structure| 693-98-1 Chemical Structure| 693-98-1

Structure of Ondansetron impurity F
CAS No.: 693-98-1

Chemical Structure| 693-98-1

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Product Citations

Product Citations      Show More

Abraha, Yuel W ; Langner, Ernst HG ; Motaung, David E ;

Abstract: The synergistic integration of porous three-dimensional Zeolitic Imidazolate Framework (ZIF) and surface-rich two-dimensional MXene materials presents a novel approach to developing hybrid catalysts with enhanced properties. This study presents a composite material comprising Mixed Linker-ZIF 9, constructed with a cobalt metal centre and a combination of 2-nitroimidazole and 2-methylimidazole linkers in conjunction with Ti3C2Tx MXene. A series of Ti3C2Tx @ ML-ZIF 9 composites with varying ratios was synthesied and evaluated for their catalytic performance for Carbon Capture and Utilization (CCU) through CO2-epoxide cycloaddition reactions. ML-ZIF 9 exhibited an impressive CO2 uptake of 99 cm3g−1 and demonstrated thermal stability up to 238 °C. Incorporating 5–15 wt% Ti3C2Tx increased the composite's thermal stability up to 269 °C. The optimized M9-T10 composite, incorporating ∼10 wt% MXene, enhanced the catalytic activity of ML-ZIF-9 by 15 % for the CO2-propylene oxide cycloaddition reaction, achieving a Turnover Frequency (TOF) of 839 h−1 and demonstrating excellent reusability over five cycles with no significant loss in activity.

Keywords: MXene ; MOF ; Ti3C2Tx ; ZIF ; Carbon capture and utilization ; Cycloaddition reaction ; Composite materials

Purchased from AmBeed: ;

Abraha, Yuel W. ; Tsai, Chih-Wei ; Langner, Ernst H. G. ;

Abstract: Several ZIFs and their functionalised derivatives have been reported as efficient catalytic materials for the fixation of CO2 in the bid to reduce global warming, caused by the persistent use of fossil fuels. However, the major challenge of using these ZIFs at large scales requires the scalability of their synthesis. Herein, a series of Zn-based zeolite imidazolate frameworks (ML-ZIFs) with mixed linkers (2-methylimidazole and 2-nitroimidazole) were synthesized via an easily scalable procedure. The products were characterised by PXRD, TGA, TEM, N2 isotherms, digestive 1H NMR and evaluated as catalysts for CO2 fixation. All ML-ZIFs are thermally stable, highly porous with SOD or frl topologies and particle sizes of 44-360 nm. ML-ZIF 3 with [Zn(mIm)0.87(nIm)1.13] composition resulted in the highest CO2 uptake of 91 cm3g-1. ML-ZIF 4 (Zn(mIm)1.44(nIm)0.56) led to the highest catalytic activity (684 h-1) by a ZIF derivative in the cycloaddition of CO2 to epichlorohydrin substrate.

Keywords: Scalable ; ZIFs ; Catalysts ; CO2 fixation

Purchased from AmBeed: ; ;

Alternative Products

Product Details of [ 693-98-1 ]

CAS No. :693-98-1
Formula : C4H6N2
M.W : 82.10
SMILES Code : CC1=NC=CN1
MDL No. :MFCD00005190
InChI Key :LXBGSDVWAMZHDD-UHFFFAOYSA-N
Pubchem ID :12749

Safety of [ 693-98-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H314-H360-H371-H373-H341-H351
Precautionary Statements:P501-P260-P270-P202-P201-P264-P280-P308+P313-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
Class:8
UN#:3263
Packing Group:

Computational Chemistry of [ 693-98-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 6
Num. arom. heavy atoms 5
Fraction Csp3 0.25
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 23.55
TPSA ?

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

28.68 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.81
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

0.46
Log Po/w (WLOGP)?

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

0.72
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.

-0.47
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

1.56
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.62

Water Solubility

Log S (ESOL):?

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

-1.26
Solubility 4.56 mg/ml ; 0.0555 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.

-0.63
Solubility 19.2 mg/ml ; 0.234 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

-1.51
Solubility 2.55 mg/ml ; 0.0311 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.

-6.47 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

2.0
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<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)

1.0

Application In Synthesis of [ 693-98-1 ]

* 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.

  • Upstream synthesis route of [ 693-98-1 ]
  • Downstream synthetic route of [ 693-98-1 ]

[ 693-98-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 693-98-1 ]
  • [ 100-44-7 ]
  • [ 143-15-7 ]
  • [ 21054-72-8 ]
References: [1] Journal of Materials Chemistry A, 2015, vol. 3, # 16, p. 8559 - 8565.
 

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