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[ CAS No. 122555-91-3 ] {[proInfo.proName]}

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Chemical Structure| 122555-91-3
Chemical Structure| 122555-91-3
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Product Citations

Product Citations

Yoon, Bora ; Tai, Kiera Y. ; Thomas, Gawain M. , et al. DOI: PubMed ID:

Abstract: Chemical tracers are indispensable tools for enhancing reservoir characterization and optimizing production processes in the oil and gas industry. Particularly, interwell water tracers provide key data for efficient water flood management and the improvement of production rates. However, the analysis of these water tracers within reservoir fluids is challenging, requiring laborious separation and extraction steps that often rely on complex instruments and skilled operators. Real-time analysis is especially problematic in remote areas with limited access to well-equipped laboratories. To address these challenges, we introduce a paper-based platform for the time-resolved fluorescence detection of dipicolinic acid (DPA) tracers complexed with terbium ion (Tb3+). Our innovation is driven by the need to simplify tracer analysis, make it portable, and enhance accessibility for oilfield applications. By leveraging the unique properties of cyclen-based macrocyclic ligands, we have achieved the stable and sensitive immobilization of Tb3+ on quartz microfilter paper, eliminating the need for extensive laboratory-based procedures. We achieve the stable and sensitive immobilization of Tb3+ on quartz microfilter paper by leveraging the unique properties of cyclen-based macrocyclic ligands. This innovation enables the formation of highly fluorescent, oil-blind, and optically detectable DPA-Tb3+ complexes at the paper surface. We visualize and capture these fluorescence signals using an intensified charge-coupled device camera via time gating, effectively suppressing undesirable fluorescence originating from crude oil. The quantification of DPA concentrations is achievable down to 158 ppb (9.45 × 10-7 M), as confirmed through time-resolved fluorescence microplate reader measurements. We also demonstrate the practicality of our technology by detecting DPA tracers in the presence of crude oil contamination, a common challenge encountered in oil production wells.

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Product Details of [ 122555-91-3 ]

CAS No. :122555-91-3 MDL No. :MFCD05865261
Formula : C26H50N4O6 Boiling Point : -
Linear Structure Formula :((CH3)3CO2CCH2)3N3C8H16NH InChI Key :NMHVTLJFPDOJOD-UHFFFAOYSA-N
M.W : 514.70 Pubchem ID :11237632
Synonyms :
Chemical Name :Tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Calculated chemistry of [ 122555-91-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 12
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 156.1
TPSA : 100.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.64
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0913 mg/ml ; 0.000177 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.036 mg/ml ; 0.0000699 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0672 mg/ml ; 0.000131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.38

Safety of [ 122555-91-3 ]

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

Application In Synthesis of [ 122555-91-3 ]

* 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 [ 122555-91-3 ]

[ 122555-91-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 3792-04-9 ]
  • [ 122555-91-3 ]
  • [ 1211942-81-2 ]
  • 2
  • [ 71831-21-5 ]
  • [ 122555-91-3 ]
  • C34H58N4O7 [ No CAS ]
  • 3
  • [ 57280-22-5 ]
  • [ 122555-91-3 ]
  • 1,4,7-tris(tert-butoxycarbonylmethyl)10-(6-hydroxy-2,2-dimethyl-1,3-dioxepane-5yl)-1,4,7,10-tetraazacyclododecane [ No CAS ]
YieldReaction ConditionsOperation in experiment
> 99% With potassium carbonate; In isopropyl alcohol; at 60℃; for 12h; Add 26g to the 1L reaction bottle1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid tert-butyl ester,Potassium carbonate 2g,Isopropyl alcohol 300mL,<strong>[57280-22-5]4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane</strong> 10 g,Reaction at 60 C for 12 h,Recovering isopropyl alcohol,Add 300 mL of toluene,Washing the reaction solution,Dried over anhydrous magnesium sulfate,Isopropyl alcohol is recovered under reduced pressure,Made a pale yellow oil 33g,The yield is greater than 99% and the purity is greater than 99.8%.
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Technical Information

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