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[ CAS No. 2305-13-7 ] {[proInfo.proName]}

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Chemical Structure| 2305-13-7
Chemical Structure| 2305-13-7
Structure of 2305-13-7 * Storage: {[proInfo.prStorage]}

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Tibo De Saegher ; Boyana Atanasova ; Pieter Vermeir , et al. DOI:

Abstract: Research towards mild reductive depolymerization of lignin is gaining momentum because of its potential for producing sustainable functionalized aromatics, but achieving high yields still relies on expensive noble metal catalysts. This study aims to improve the catalysts' cost effectiveness through addition of a non-noble metal to a Pd nanoparticle catalyst, supported on γ-Al2O3. Six Pd based catalysts (Pd, PdCu, PdNi, PdFe, PdCo, and PdMo) were synthesized and prepared through either calcination or thermal reduction, and their activity and selectivity in lignin depolymerization were evaluated as a function of batch time. Principal component analysis (PCA) of the entire datapool revealed that, albeit to varying degrees, the addition of a secondary metal shifts the behavior of a Pd catalyst more towards that of pure solvolysis and that the preparation strategy has no effect on Pd and PdMo. Regarding activity, it was found that the addition of Cu, Ni, Fe, Co and Mo significantly enhances the catalyst's activity and that the preparation strategy is also important, with calcination being preferred for PdCu and PdFe and thermal reduction for PdNi and PdCo. Using a plethora of analysis techniques to assess the selectivity at increasing depths, it was revealed that the shift in selectivity, as identified in the PCA results, is caused by variations in dehydration of aliphatic OH groups and hydrogenation of aliphatic double bonds. Moreover, due to a size exclusion effect during the reaction, differences in selectivity between the catalysts are most pronounced at lower molecular weights.

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Product Details of [ 2305-13-7 ]

CAS No. :2305-13-7 MDL No. :MFCD00016571
Formula : C10H14O3 Boiling Point : -
Linear Structure Formula :C6H5C2H2CH2OHO2CH4 InChI Key :MWOMNLDJNQWJMK-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :16822
Synonyms :
Chemical Name :4-(3-Hydroxypropyl)-2-methoxyphenol

Calculated chemistry of [ 2305-13-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.7
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.17 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 3.11 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.469 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 2305-13-7 ]

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

Application In Synthesis of [ 2305-13-7 ]

* 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 [ 2305-13-7 ]
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