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[ CAS No. 122111-03-9 ] {[proInfo.proName]}

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Chemical Structure| 122111-03-9
Chemical Structure| 122111-03-9
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Product Citations

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Nasurullah Mahar ; Amir Al-Ahmed ; Abdulaziz A. Al-Saadi DOI:

Abstract: The development of rapid and efficient spectroanalytical protocols to detect bioactive drugs in aqueous samples is linked with the evolution of new generations of nanostructured materials. The 2D vanadium carbide (V2CTx) family of MXenes has been proved to be a promising material owing to its excellent plasmonic effects, short-range charge transfer (CT), and covers a wide variety of applications, especially in the fields of sensing and optics. For several years, research is focused on the stability and inter-layers spacing of a few-layered V2CTx in colloidal states. In this work, the synthesis and characterization of vanadium carbide sheets using a soft condition approach were reported. The delamination with the triethylamine (TEA) intercalant resulted in deceased interlayer spacing of 8.13?? and enhanced the shelf life by up to six weeks. The synthesized highly stable MXene was treated with self-assembled silver nanoparticles (AgNPs) to fabricate a hybrid material as a potential surface-enhanced Raman scattering (SERS) substrate for the detection of ultra-trace quantities of anti-cancer drug gemcitabine (GMC). The developed approach showed an unprecedented limit of detection of 10[-12] M with a wide dynamic range of 10[-4]-10-[12] M. The MXene-based SERS sensor has achieved a Raman signal amplification corresponding to an enhancement factor of 109, with high sensitivity and reproducibility.

Keywords: Vanadium carbide ; SERS ; Gemcitabine ; Hybrid materials ; Intercalation

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Nasurullah Mahar ; Abdulaziz A. Al-Saadi ; DOI:

Abstract: Quantitative detection of trace concentrations of anticancer drug gemcitabine (GMC) was successfully established using the surface-enhanced Raman scattering (SERS) analytical approach. Chemically reduced size-controlled silver nanoparticles (AgNPs) were used as an active SERS substrate which exhibited a significant electrostatic interaction with the target molecules. The developed analytical approach depicted a viable and sensitive means leading to a low limit of detection of 1.5?×?10–10 M and a limit of quantification 3.5?×?10–10 M in aqueous media with an excellent recovery (98%). A consistent linear response featuring a wide dynamic range (10–4–10–9 M) with a coefficient of regression (R2) of 0.9987 could be also achieved. The enhancement in the Raman signal intensities associated with wavenumber shifts was carefully analyzed, and the corresponding vibrational modes were assigned. Density functional theory assessments of the possible drug-substrate interaction scenarios were carried out, and four potential modes of interaction through the primary amine group, the hydroxyl groups, and the pyrimidine nitrogen were proposed.

Keywords: Surface-enhanced Raman spectroscopy ; Gemcitabine ; Ultralow detection ; Density functional theory ; Silver nanoparticles

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Product Details of [ 122111-03-9 ]

CAS No. :122111-03-9 MDL No. :MFCD01735988
Formula : C9H12ClF2N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OKKDEIYWILRZIA-OSZBKLCCSA-N
M.W : 299.66 Pubchem ID :60749
Synonyms :
LY 188011 hydrochloride;Gemcitabine (hydrochloride);Gemcitabine HCl
Chemical Name :4-Amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one hydrochloride

Calculated chemistry of [ 122111-03-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 61.79
TPSA : 110.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.65
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.91
Log Po/w (SILICOS-IT) : -0.94
Consensus Log Po/w : -0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 12.2 mg/ml ; 0.0407 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 18.9 mg/ml ; 0.0632 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.34
Solubility : 138.0 mg/ml ; 0.459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.78

Safety of [ 122111-03-9 ]

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 [ 122111-03-9 ]

* 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 [ 122111-03-9 ]

[ 122111-03-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 122111-03-9 ]
  • [ 114248-23-6 ]
  • [ 95058-85-8 ]
  • 1-(2-deoxy-2,2-difluoro-α-D-erythropentofuranosyl)uracil [ No CAS ]
  • 2
  • [ 122111-03-9 ]
  • [ 114248-23-6 ]
YieldReaction ConditionsOperation in experiment
95% With acetic acid; sodium nitrite; In water; at 20℃; for 48h; formula 11(5 g, 16.7 mmol, 1.0 eq.) Was dissolved in a 2N aqueous acetic acid solution (350 ml) Sodium nitrite (16.7 g, 14.5 eq.) Was added slowly and left at room temperature for 48 hours. 2N The mixture was adjusted to pH 6-7 with aqueous sodium hydroxide solution and then concentrated under reduced pressure. Decompression concentration After the addition of methanol / ethyl acetate (1: 5, 360 ml), the insoluble salts were removed. This process The salt was removed repeatedly several times to concentrate under reduced pressure to obtain 4.22 g of a light brown transparent oil of formula (7) in 95% yield.
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