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[ CAS No. 35622-27-6 ] {[proInfo.proName]}

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Chemical Structure| 35622-27-6
Chemical Structure| 35622-27-6
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Product Citations

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Jian Xu ; Aidan Maxwell ; Zhaoning Song , et al. DOI: PubMed ID:

Abstract: Surface defects in semiconducting materials, though they have been widely studied, remain a prominent source of loss in optoelectronic devices; here we sought a new angle of approach, looking into the dynamic roles played by surface defects under atmospheric stressors and their chemical passivants in the lifetime of optoelectronic materials. We find that surface defects possess properties distinct from those of bulk defects. ab initio molecular dynamics simulations reveal a previously overlooked reversible degradation mechanism mediated by hydrogen vacancies. We find that dynamic surface adsorption affinity (DAA) relative to surface treatment ligands is a surrogate for passivation efficacy, a more strongly-correlated feature than is the static binding strength emphasized in prior reports. This guides us to design targeted passivator ligands with high molecular polarity: for example, exhibits strong DAA and provides defect passivation applicable to a range of perovskite compositions, including suppressed hydrogen vacancy formation, enhanced photovoltaic performances and operational stability in perovskite solar cells.

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Zachary Blanchette ; Xinpei Zhou ; Daniel Schwartz , et al. DOI:

Abstract: Phosphonic acid (PA) self-assembled monolayers (SAMs) were deposited onto Pt/Al2O3 catalysts to enable control over CO2 adsorption and CO2 hydrogenation activity. Significant differences in catalytic activity toward CO2 hydrogenation (reverse water-gas shift, RWGS) were observed after coating Al2O3 with PAs, suggesting that the reaction was mediated by CO2adsorption on the support. Amine-functionalized PAs were found to outperform their alkyl counterparts in terms of activity, however there was little effect of amine location in the SAM (i.e., spacing between the amine functional group and phosphonate attachment group). One amine-PA and one alkyl-PA, aminopropyl phosphonic acid (C3NH2PA) and methyl phosphonic acid (C1PA), respectively, were investigated in more detail. The C3NH2PA-modified catalyst was found to bind CO2 as a combination of carbamate and bicarbonate. Additionally, at 30 °C, both PAs were found to reduce CO2 adsorption uptake by approximately 50% compared to unmodified 5%Pt/Al2O3. CO2 adsorption enthalpy was measured for the catalysts and found to be strongly correlated with hydrogenation activity, with the trend in binding enthalpy and CO2 hydrogen rate trending as uncoated > C3NH2PA > C1PA. PA SAMs were found to have weaker effects on CO binding and CO selectivity, consistent with selective modification of the Al2O3support by the PAs.

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Product Details of [ 35622-27-6 ]

CAS No. :35622-27-6 MDL No. :MFCD00063426
Formula : C4H12NO3P Boiling Point : No data available
Linear Structure Formula :- InChI Key :IDPXFPYGZRMMKZ-UHFFFAOYSA-N
M.W : 153.12 Pubchem ID :1726
Synonyms :
Chemical Name :(4-Aminobutyl)phosphonic acid

Calculated chemistry of [ 35622-27-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 35.04
TPSA : 93.36 ?2

Pharmacokinetics

GI absorption : High
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) : -10.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.17
Log Po/w (XLOGP3) : -4.11
Log Po/w (WLOGP) : -0.1
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -1.23
Consensus Log Po/w : -1.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 2.06
Solubility : 17700.0 mg/ml ; 116.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.75
Solubility : 86700.0 mg/ml ; 566.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.01
Solubility : 156.0 mg/ml ; 1.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.49

Safety of [ 35622-27-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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