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[ CAS No. 4549-31-9 ] {[proInfo.proName]}

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Chemical Structure| 4549-31-9
Chemical Structure| 4549-31-9
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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 [ 4549-31-9 ]

CAS No. :4549-31-9 MDL No. :MFCD00000274
Formula : C7H14Br2 Boiling Point : -
Linear Structure Formula :BrCH2CH2CH2CH2CH2CH2CH2Br InChI Key :LVWSZGCVEZRFBT-UHFFFAOYSA-N
M.W : 257.99 Pubchem ID :78309
Synonyms :

Calculated chemistry of [ 4549-31-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.5
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.106 mg/ml ; 0.00041 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.1 mg/ml ; 0.000388 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00979 mg/ml ; 0.0000379 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.26

Safety of [ 4549-31-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4549-31-9 ]

* 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 [ 4549-31-9 ]

[ 4549-31-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4549-31-9 ]
  • [ 37688-96-3 ]
  • 2
  • [ 4549-31-9 ]
  • [ 42726-73-8 ]
  • [ 150127-07-4 ]
YieldReaction ConditionsOperation in experiment
In N-methyl-acetamide; Sodium hydride (3.04 g of a 50percent oil dispersion, 127 mmol) is suspended in dimethylformamide (300 ml) and the suspension is cooled to 0° C. t-Butyl methyl malonate (20.08 g, 115 mmol) is added dropwise slowly and the reaction mixture is warmed to room temperature. 1,7-Dibromoheptane (29.75 g, 115 mmol) is added dropwise and the mixture is stirred for 3 hours. The mixture is partitioned between diethyl ether (500 ml) and water (1000 ml). The organic layer is washed with water (3*500 ml), brine (1*500 ml), dried (MgSO4) and the solvent is evaporated. The product is purified by silica gel chromatography (10percent ethyl acetate/hexane) to give t-butyl methyl 7-bromoheptylmalonate as an oil.
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