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[ CAS No. 7688-25-7 ] {[proInfo.proName]}

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Chemical Structure| 7688-25-7
Chemical Structure| 7688-25-7
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Product Citations

Product Citations

Boivin, Leo ; Schlachter, Adrien ; Fortin, Daniel , et al. DOI: PubMed ID:

Abstract: The prediction of the metal cluster within a coordination polymer or complex, as well as the dimensionality of the resulting polymer or complex (i.e., 0D, 1D, 2D, or 3D), is often challenging. This is the case for Ph2P(CH2)mPPh2 ligands (1 ≤ m ≤ 8) and CuX salts, particularly for X = I. This work endeavors a systematic statistical anal. combining studies in the literature and new data, mapping the nature of the resulting CuI aggregates with eight different diphoshphines in 2:1, 3:2, 1:1, 2:3, and 1:2 CuI:Ph2P(CH2)mPPh2 molar ratios as a function of m, which lead to either pure products or mixtures Several trends are made relating stoichiometry and chain length to the CuI cluster formed (i.e., globular vs. quasi-planar). Four new X-ray structures were determined: [Cu3I2(L1)3]I, Cu3I3(L2)2, Cu2I2(L6)2, and Cu4I4(L8)2, where m is, resp., 1, 2, 6, and 8, in which the CuxIy central aggregates adopt triangular bipyramid, diamond, rhomboid, and cubane shaped motifs, resp. Photophys. measurements assisted the establishment of trends considering the paucity of the crystallog. structures. During this study, it was also found that the 0D-complex Cu2I2(Ph2P(CH2)5PPh2)2 exhibits thermally activated delayed fluorescence.

Keywords: copper(I) iodide coordination polymers ; photophysics ; TADF

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Product Details of [ 7688-25-7 ]

CAS No. :7688-25-7 MDL No. :MFCD00003051
Formula : C28H28P2 Boiling Point : No data available
Linear Structure Formula :(CH2)4(P(C6H5)2)2 InChI Key :BCJVBDBJSMFBRW-UHFFFAOYSA-N
M.W : 426.47 Pubchem ID :82124
Synonyms :
Chemical Name :1,4-Bis(diphenylphosphino)butane

Calculated chemistry of [ 7688-25-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.14
Num. rotatable bonds : 9
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 137.37
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.99
Log Po/w (XLOGP3) : 6.59
Log Po/w (WLOGP) : 6.03
Log Po/w (MLOGP) : 7.09
Log Po/w (SILICOS-IT) : 8.94
Consensus Log Po/w : 6.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.63
Solubility : 0.0000991 mg/ml ; 0.000000232 mol/l
Class : Poorly soluble
Log S (Ali) : -6.96
Solubility : 0.0000467 mg/ml ; 0.00000011 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.69
Solubility : 0.0000000009 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.49

Safety of [ 7688-25-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319-H413 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7688-25-7 ]

* 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 [ 7688-25-7 ]

[ 7688-25-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 52522-40-4 ]
  • [ 7688-25-7 ]
  • [ 81191-63-1 ]
  • 2
  • [ 52522-40-4 ]
  • [ 1830-54-2 ]
  • [ 7688-25-7 ]
  • [ 524942-58-3 ]
  • 3
  • [ 5760-20-3 ]
  • [ 50982-12-2 ]
  • [ 7688-25-7 ]
  • C38H38Cl2N2P2Ru [ No CAS ]
YieldReaction ConditionsOperation in experiment
In cyclohexanone; at 130℃; for 1h; The catalyst precursor, preferably [RuCI2(COD)]m (1 eq.), 1 ,4-bis(diphenylphosphino)butane (1 .0-1 .2 eq., preferably 1 .0 eq.) and 2- quinolinylmethylamine (1.0-1 .4 eq., preferably 1.225 eq.) were dissolved in one of the above mentioned solvents, preferably cyclohexanone (10- 20 ml/g Ru-precursor, preferably 20 ml/g). The mixture was heated at 130 C for 1 hour and then cooled to ambient temperature. The solid precipitate was filtered off and washed with the same solvent that was used for the reaction. A person skilled in the art can determine the cis-/trans- isomeric ratio by NMR. The diastereomeric ratios generated by this method are usually in the range of d.r. (diastereomeric ratio) >98% towards the cis isomer. The same results can be achieved starting with [RuCI2(dmso-KS)3(dmso-KO)], [RuCI2(dmso-KS)4]or [RuCI2(bicyclo[2.2.1]hepta-2,5-diene)]m as precursor
  • 4
  • [ 15529-49-4 ]
  • [ 69605-90-9 ]
  • 2-(dicyclohexylphosphanyl)aniline [ No CAS ]
  • [ 7688-25-7 ]
  • C59H65ClNP3Ru [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With triethylamine; In toluene; at 110℃; for 18h;Inert atmosphere; A 50 ml three-necked flask equipped with a stirring reflux device was charged with 1 mmol of 2-dicyclohexylphosphine aniline,1.6 mmol of m-phenylbenzyl alcohol, 1 mmol of bis-diphenylphosphine butane, 1 mmol of RuCl2 (PPh3) 3, 1 mmol of triethylamine and 20 ml of toluene were added and the mixture was heated at 110 C. for 18 h under a nitrogen atmosphere.After cooling and filtering, the resulting solid was recrystallized from a mixed solvent of CH 2 Cl 2 and petroleum ether to give product 10 in a yield of 84%.
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