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[ CAS No. 205877-26-5 ] {[proInfo.proName]}

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Chemical Structure| 205877-26-5
Chemical Structure| 205877-26-5
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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 [ 205877-26-5 ]

CAS No. :205877-26-5 MDL No. :MFCD09030769
Formula : C20H15N Boiling Point : No data available
Linear Structure Formula :HCC(C6H4(N(C6H5)2)) InChI Key :QDYFCLVSLUZDHB-UHFFFAOYSA-N
M.W : 269.34 Pubchem ID :20612855
Synonyms :

Calculated chemistry of [ 205877-26-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.06
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.64
Log Po/w (XLOGP3) : 5.99
Log Po/w (WLOGP) : 5.22
Log Po/w (MLOGP) : 5.28
Log Po/w (SILICOS-IT) : 4.45
Consensus Log Po/w : 4.92

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.72
Solubility : 0.000513 mg/ml ; 0.00000191 mol/l
Class : Moderately soluble
Log S (Ali) : -5.84
Solubility : 0.000394 mg/ml ; 0.00000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.85
Solubility : 0.000038 mg/ml ; 0.000000141 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 205877-26-5 ]

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 [ 205877-26-5 ]

* 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 [ 205877-26-5 ]

[ 205877-26-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4181-20-8 ]
  • [ 205877-26-5 ]
  • [ 137832-84-9 ]
  • 2
  • [ 121554-10-7 ]
  • [ 205877-26-5 ]
  • C27H17BrN2 [ No CAS ]
  • 3
  • [ 1000623-95-9 ]
  • [ 10602-00-3 ]
  • [ 205877-26-5 ]
  • C59H57N3O4S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% A mixture of DPP-Br2 (100mg, 0.146mmoles), Ethynyl benzoic acid (20.3mg, 0.138mmoles) and N-(4-ethynylphenyl)-N-phenylbenzenamine (35.6mg, 0.138mmoles) in dry THF (15mL) and NEt3 (3mL) was degassed with dinitrogen for 20min, Then Pd2(dba)3 (80.10mg, 0.087mmol) and AsPh3 (178mg, 0.584mmole) were added to the mixture. The solution was refluxed for 12h under dinitrogen. The solvent was removed in vacuum. The residue was purified on a column chromatograph (silica gel) using CHCl3 /methanol=95/05as eluent to afford DPP1 Yield: 15.0%. 1H NMR (400MHz, CD2Cl2) delta 8.53-8.52 (d, J=7.2Hz, 2H), 7.24-7.23 (d, J=2.1Hz, 4H), 7.22 (t, J=2.3Hz, 4H), 7.20 (d, J=1.4Hz, 2H), 7.18 (d, J=4.0Hz 2H), 7.01 (d, J=2.0Hz, 4H), 7.00 (d, J=6.3, 4H), 3.84 (t, J=7.5Hz, 4H), 1.26-1.14 (m, 16H), 0.82-0.76 (m, 14H). MALDI-TOF MS Calcd. for936.2; Found 937.51. HRMS C59H57N3O4S2 calcd. for 936.03889 found 936.3823. Anal. Calcd. For C59H57N3O4S2% (936.23): C, 75.69; H, 6.14; N, 4.49. Found: C, 75.65; H, 6.13; N, 4.50.
  • 4
  • [ 1753-75-9 ]
  • [ 205877-26-5 ]
  • 5-(4-diphenylaminophenyl)ethynylbenzo[c][1,2,5]thiadiazole [ No CAS ]
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