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[ CAS No. 3380-34-5 ] {[proInfo.proName]}

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Chemical Structure| 3380-34-5
Chemical Structure| 3380-34-5
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Yaneth Cardona ; Agnieszka W?grzyn ; Pawe? Mi?kowiec , et al. DOI:

Abstract: The presence of emerging pollutants (EPs) in water is a major environmental concern. This study evaluates for the first time the removal of three EPs, namely triclosan (TCS), 2,6-dichlorophenol (2,6-DCP), and bisphenol A (BPA), 90?μmol/dm3, from water through both Fenton- and photo-Fenton-like reactions using montmorillonite (Mt) and aluminum interlayered pillared clays (Al-PILC) as catalytic supports. The catalysts (Fe2O3/TiO2/Mt and Fe2O3/TiO2/Al-PILC) were evaluated in single-component solutions and in an equimolar mixture. Two Al-PILC were synthesized from a hazardous waste, namely aluminum saline slag, using either the acid (Al-PILCAE) or the alkaline (Al-PILCBE) aluminum extract as precursors. The third Al-PILC was obtained by the conventional method using a commercial aluminum salt (Al-PILCCM). Catalytic supports were impregnated at 10 and 20?wt% titanium. Iron loadings from 1 to 20?wt% were tested for Mt, while only 20?wt% iron was tested for Al-PILC. All catalysts were characterized using several techniques and the results confirmed the formation of TiO2 and Fe2O3. Almost 100?% of TCS and 2,6-DCP were removed by both Fenton-like (240 and 420?min, respectively) and photo-Fenton-like reactions (30 and 90–120?min, respectively) using the Al-PILC based catalyst. The maximum removal for BPA was 80.14?±?1.93?% after 120?min under photo-Fenton-like conditions using Al-PILCBE. The catalysts synthesized using the four catalytic supports showed good results for the removal of TCS by both processes, while for 2,6-DCP and BPA the best results were obtained using Al-PILCAE and Al-PILCBE as catalytic supports. Finally, a degradation pathway was suggested for every pollutant based on the by-products identified during the reactions by HPLC-MS. The results revealed that the materials used in this work are suitable catalysts for removing emerging pollutants from water by both Fenton- and photo-Fenton-like reactions.

Keywords: Photo-Fenton-like reaction ; Alumina-pillared clay ; Catalyst ; Aluminum saline slag ; Organic pollutant

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Berg, Kaja ; Hegde, Pooja ; Pujari, Venugopal , et al. DOI: PubMed ID:

Abstract: The electron transport chain (ETC) in the cell membrane consists of a series of redox complexes that transfer electrons from electron donors to acceptors and couples this electron transfer with the transfer of protons (H+) across a membrane. This process generates proton motive force which is used to produce ATP and a myriad of other functions and is essential for the long-term survival of Mycobacterium tuberculosis (Mtb), the causative organism of tuberculosis (TB), under the hypoxic conditions present within infected granulomas. Menaquinone (MK), an important carrier molecule within the mycobacterial ETC, is synthesized de novo by a cluster of enzymes known as the classic/canonical MK biosynthetic pathway. MenA (1,4-dihydroxy-2-naphthoate prenyltransferase), the antepenultimate enzyme in this pathway, is a verified target for TB therapy. In this study, we explored structure-activity relationships of a previously discovered MenA inhibitor scaffold, seeking to improve potency and drug disposition properties. Focusing our campaign upon three molecular regions, we identified two novel inhibitors with potent activity against MenA and Mtb (IC50 = 13-22 μM, GIC50 = 8-10 μM). These analogs also displayed substantially improved pharmacokinetic parameters and potent synergy with other ETC-targeting agents, achieving nearly complete sterilization of Mtb in combination therapy within two weeks in vivo. These new inhibitors of MK biosynthesis present a promising new strategy to curb the continued spread of TB.

Keywords: 1,4-dihydroxy-2-naphthoate prenyltransferase ; MenA ; MenA inhibitors ; Menaquinone ; Mtb ; Mycobacterium tuberculosis ; Piperidine derivatives ; SAR

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Product Details of [ 3380-34-5 ]

CAS No. :3380-34-5 MDL No. :MFCD00800992
Formula : C12H7Cl3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XEFQLINVKFYRCS-UHFFFAOYSA-N
M.W : 289.54 Pubchem ID :5564
Synonyms :
Irgasan;Cloxifenolum
Chemical Name :5-Chloro-2-(2,4-dichlorophenoxy)phenol

Calculated chemistry of [ 3380-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.01
TPSA : 29.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 5.14
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 4.43
Consensus Log Po/w : 4.32

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00274 mg/ml ; 0.00000946 mol/l
Class : Moderately soluble
Log S (Ali) : -5.11
Solubility : 0.00225 mg/ml ; 0.00000777 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.92
Solubility : 0.000347 mg/ml ; 0.0000012 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 3380-34-5 ]

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

Application In Synthesis of [ 3380-34-5 ]

* 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 [ 3380-34-5 ]

[ 3380-34-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 456-24-6 ]
  • [ 3380-34-5 ]
  • 2-(5-chloro-2-(2,4-dichlorophenoxy)phenoxy)-5-nitropyridine [ No CAS ]
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