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[ CAS No. 16681-56-4 ] {[proInfo.proName]}

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Chemical Structure| 16681-56-4
Chemical Structure| 16681-56-4
Structure of 16681-56-4 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Abraha, Yuel W. ; Jacobs, Francois J. F. ; Brink, Alice , et al. DOI:

Abstract: Direct mixing (de novo) and Solvent Assisted Ligand Exchange (SALE) are the main methods used for the synthesis of Mixed-Linker Zeolitic Imidazolate Frameworks (ML-ZIFs). ML-ZIFs with combined -NO2 and -Br/-Cl functionalities were prepared via both synthetic routes. Thereafter the CO2 uptake of the ML-ZIFs were compared, as well as their abilities to fixate CO2 with epoxide substrates. The de novo synthesis resulted in ML-ZIFs with SOD topologies, 60: 40 (-NO2: -Br/-Cl) functionality ratios, higher porosities, better thermal stability and higher CO2 uptake than equivalent SALE products. SALE resulted in smaller ML-ZIF crystallites, only ~ 10% incorporation of -Br/-Cl functionalized imidazolate linkers, and phase change during activation. ML-ZIF-7Cl, obtained from direct mixing, resulted in the highest CO2 uptake (90 cm3 g-1), in line with its higher porosity. ML-ZIF-7Cl, in combination with tetrabutylammonium bromide (TBAB), showed a high catalytic activity (TOF of 446 h-1) for the fixation of CO2 with propylene oxide and was reusable for up to 4 cycles without loss in activity.

Keywords: Zeolitic imidazolate frameworks (ZIFs) ; Solvent assisted ligand exchange (SALE) ; De Novo synthesis ; CO2 uptake ; CO2 fixation

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Product Details of [ 16681-56-4 ]

CAS No. :16681-56-4 MDL No. :MFCD02179526
Formula : C3H3BrN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AXHRGVJWDJDYPO-UHFFFAOYSA-N
M.W : 146.97 Pubchem ID :2773261
Synonyms :

Calculated chemistry of [ 16681-56-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.29
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.3 mg/ml ; 0.00882 mol/l
Class : Soluble
Log S (Ali) : -1.28
Solubility : 7.63 mg/ml ; 0.0519 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.26 mg/ml ; 0.00859 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 16681-56-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16681-56-4 ]

* 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 [ 16681-56-4 ]

[ 16681-56-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 15469-97-3 ]
  • [ 16681-56-4 ]
  • 2
  • [ 502141-80-2 ]
  • [ 10035-10-6 ]
  • [ 16681-56-4 ]
  • [ 64591-03-3 ]
  • [ 106-40-1 ]
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