Structure of 10025-98-6
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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Luo, Shao-Xiong Lennon ; Yuan, Weize ; Xue, Mantian ; Feng, Haosheng ; Bezdek, Mate J. ; Palacios, Tomas , et al.
Abstract: Metal nanoparticles have been widely employed in chem. sensing due to their high reactivity toward various gases. The size of the metal nanoparticles often dictates their reactivity and hence their performance as chemiresistive sensors. Herein, we report that iptycene-containing poly(arylene ether)s (PAEs) have been shown to limit the growth of palladium nanoparticles (Pd NPs) and stabilize the Pd NPs dispersion. These porous PAEs also facilitate the efficient transport of analytes. Single-walled carbon nanotube (SWCNT)-based chemiresistors and graphene field-effect transistors (GFETs) using these PAE-supported small Pd NPs are sensitive, selective, and robust sensory materials for hydrogen gas under ambient conditions. Generalizable strategies including presorting SWCNTs with pentiptycene-containing poly(p-phenylene ethynylene)s (PPEs) and thermal annealing demonstrated significant improvements in the chemiresistive performance. The polymer:NP colloids produced in this study are readily synthesized and solution processable, and these methods are of general utility.
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Keywords: hydrogen ; gas sensing ; palladium nanoparticles ; carbon nanomaterials ; porous polymers
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CAS No. : | 10025-98-6 |
Formula : | Cl4K2Pd |
M.W : | 326.43 |
SMILES Code : | Cl[Pd-2](Cl)(Cl)Cl.[K+].[K+] |
MDL No. : | MFCD00011373 |
InChI Key : | LGCKLDWLSVFMGL-UHFFFAOYSA-J |
Pubchem ID : | 61438 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Num. heavy atoms | 7 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | None |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | None |
Num. H-bond donors | None |
Molar Refractivity | 23.41 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
None |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
None |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
None |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
None |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
None |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
None |
Log S (ESOL):? ESOL: Topological method implemented from |
None |
Solubility | None mg/ml ; None mol/l |
Class? Solubility class: Log S scale |
None |
Log S (Ali)? Ali: Topological method implemented from |
None |
Solubility | None mg/ml ; None mol/l |
Class? Solubility class: Log S scale |
None |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
None |
Solubility | None mg/ml ; None mol/l |
Class? Solubility class: Log S scale |
None |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
None |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
None |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
None |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
None |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
None |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
None |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
None |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
None |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
None cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
None |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
None |
Egan? Egan (Pharmacia) filter: implemented from |
None |
Muegge? Muegge (Bayer) filter: implemented from |
None |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
None |
PAINS? Pan Assay Interference Structures: implemented from |
None alert |
Brenk? Structural Alert: implemented from |
None alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
None |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; water; at 44.84℃; for 48h; | General procedure: K2PdCl4 and the seven halogeno-derivatives of 7-azaindole(3Cl7AIH, 3Br7AIH, 4Cl7AIH, 4Br7AIH, 5Br7AIH, 3Br4Cl7AIH and5Br3Cl7AIH) were purchased from Sigma-Aldrich.In the syntheses of trans-[PdCl2(L)2] we followed the procedure described earlier for obtaining trans-[PdCl2(7AIH)2] [24] and trans-[PdCl2(7AI3CAH)2] [25]. A hot aqueous solution (10 cm3) of K2PdCl4(0.5 mmol) was mixed with the ethanol solution of the appropriateligand (1.0 mmol, 20 cm3) and stirred at 318 K for 48 h. The obtained pale yellow solids were filtered off,washed with ethanol andthen dried. The results of the elemental analysis are collected in Table 1S in the Supplementary Data. |