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[ CAS No. 1066-54-2 ] {[proInfo.proName]}

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Chemical Structure| 1066-54-2
Chemical Structure| 1066-54-2
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Product Citations

Product Citations

Rajapaksha, Ishanka N. ; Wang, Jing ; Leszczynski, Jerzy , et al. DOI: PubMed ID:

Abstract: NIR dyes have become popular for many applications, including biosensing and imaging. For this reason, the mol. switch mechanism of the xanthene dyes makes them useful for in vivo detection and imaging of bioanalytes. Our group has been designing NIR xanthene-based dyes by the donor-acceptor-donor approach; however, the equilibrium between their opened and closed forms varies depending on the donors and spacer. We synthesized donor-acceptor-donor NIR xanthene-based dyes with an alkyne spacer via the Sonogashira coupling reaction to investigate the effects of the alkyne spacer and the donors on the maximum absorption wavelength and the mol. switching (ring opening) process of the dyes. We evaluated the strength and nature of the donors and the presence and absence of the alkyne spacer on the properties of the dyes. It was shown that the alkyne spacer extended the conjugation of the dyes, leading to absorption wavelengths of longer values compared with the dyes without the alkyne group. In addition, strong charge transfer donors shifted the absorption wavelength towards the NIR region, while donors with strong π-donation resulted in xanthene dyes with a smaller equilibrium constant DFT/TDDFT calculations corroborated the exptl. data in most of the cases. Dye 2 containing the N,N-dimethylaniline group gave contrary results and is being further investigated.

Keywords: donor-acceptor-donor ; NIR dyes ; xanthene dyes ; amine donors ; alkyne spacers

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Product Details of [ 1066-54-2 ]

CAS No. :1066-54-2 MDL No. :MFCD00008569
Formula : C5H10Si Boiling Point : No data available
Linear Structure Formula :HCC(Si(CH3)3) InChI Key :CWMFRHBXRUITQE-UHFFFAOYSA-N
M.W : 98.22 Pubchem ID :66111
Synonyms :

Calculated chemistry of [ 1066-54-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.18
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : -0.18
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.17 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.03 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.15
Solubility : 7.02 mg/ml ; 0.0714 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.95

Safety of [ 1066-54-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1066-54-2 ]

* 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 [ 1066-54-2 ]

[ 1066-54-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 34259-99-9 ]
  • [ 1066-54-2 ]
  • [ 630094-87-0 ]
YieldReaction ConditionsOperation in experiment
95% With copper(l) iodide; triethylamine;bis-triphenylphosphine-palladium(II) chloride; at 75℃; for 5h;Inert atmosphere; [544] Example 129 - 3-ri-Methyl-5-(4-methyl-cvclohexyl)-l,2,3,6-tetrahydro-pyridin-4-yl1-5-(4-HCl; [545] Bromothiazole (1 g, 6.10 mmol), copper (1) iodide (50 mg, 0.26 mmol), Pd(PPh3)2Cl2 (66 mg, 0.94 mmol), and trimethylsilylacetylene (1.04 mL, 7.36 mmol) in TEA (4 mL) were degassed, placed under N2, and stirred at 75 °C for 5 hr. The reaction mixture was cooled to RT and partitioned between DCM and water. The organic phase was dried over MgS04, concentrated, and column chromatography using 0-25percent EtOAc/hexane afforded 129A as a brown residue (1.05 g, 95 percent). MS calcd: (M+H)+ = 182. MS found: (M+H)+ = 182.
79% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 80℃; for 3h;Inert atmosphere; The mixture of 5a (5 g, 30.5 mmol), Trimethylsilylacetylene (3.6 g, 36.6 mmol), Pd(PPh3)2C12 (210 mg, 0.3 mmol) and Cul (85 mg, 0.45 mmol) in TEA (150 mE) was heated at 80° C. for 3 h under N2, then cooled, diluted with Et20 (100 mE) and washed with brine (100 mE). The organic phase was separated, dried over anhydrous Na2504 and concentrated under reduced pressure. The residue was purified by colunm chromatography (silica, EtOAc/petroleum ether 1:15) to provide Sb (4.3 g, 79percent yield) as a yellow oil. ?H-NMR (CDC13, 400 MHz): oe=8.74 (d, 1H), 7.53 (d, 1H), 0.26 (s, 9H)
72% Compound 11A was prepared following step 4A starting with 0.59 g of <strong>[34259-99-9]<strong>[34259-99-9]4-bromothiazol</strong>e</strong> and substituting 3-phenyl-1-propyne with trimethylsilyl acetylene. Yield: 0.475 g (72percent).
72.4% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 75℃; for 5h;Inert atmosphere; 4- Bromothiazole (1 g, 6.1 mmol), Cul (58.1 mg, 0.3 mmol), Pd(PPh3)2Cl2 (128.4 mg, 0.18 mmol), and ethynyl(trimethyl)silane (898.2 mg, 9.15 mmol) in TEA (4 mL) were degassed, placed under N2, and stirred at 75 °C for 5 hr. The reaction mixture was cooled to RT and partitioned between DCM and water. The organic phase was dried over MgSC , concentrated, and column chromatography using 0-25percent EtOAc/hexane afforded the title product 800 mg (72.4percent) as a brown oil. ESI-MS m/z calcd for [C8Hi2NSSi]+ (M+H)+: 182.0; found: 182.1.
With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 75℃; for 5h; Intermediate 4; 4-[(Trimethylsilyl)ethynyl]-1 ,3-thiazole; 4-Bromo-1 ,3-thiazole (1 g), copper (I) iodide (50 mg), Pd(PPh3)2CI2 (66 mg), trimethylsilyl acetylene (1.04 ml_), and triethylamine (4 ml.) were degassed and placed under a nitrogen atmosphere in a Reactivial.(TM). , then heated at 75°C for 5 h. The reaction mixture was allowed to cool, then partitioned between DCM and water. The organic phase was dried by using a hydrophobic frit, and the solvent removed under vacuum to give an oil. This was then purified by ISCO companion silica chromatography eluting with a gradient of EtOAc /cyclohexane (0percent to 25percent) to give the title compound MS calcd for (C8H11 NSiS+ H)+: 182MS found (electrospray): (M+H)+ = 182

  • 2
  • [ 22282-75-3 ]
  • [ 1066-54-2 ]
  • 3-fluoro-4-((trimethylsilyl)ethynyl)pyridine [ No CAS ]
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