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[ CAS No. 448245-52-1 ] {[proInfo.proName]}

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Chemical Structure| 448245-52-1
Chemical Structure| 448245-52-1
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Product Citations

Product Citations

Josh D. Wolfgang ; Jennifer L. Dysart ; Matthew Laskoski DOI:

Abstract: Phthalonitrile (PN) polymers are high-temperature thermosetting resins with excellent thermal and mechanical performance, but they exhibit notably long cure-times hindering their use in certain applications. Ionic liquids (ILs) and aromatic amines provide an opportunity to cure at lower temperatures and shorter times. Dicyanamide-based ILs are an interesting class of high-temperature organic salts due to their high thermal stability and –CN functionality. The addition of ionic liquid in concentrations of 10 and 20?wt% enabled a decrease of the crossover modulus by 30 and 45℃, respectively. When the samples were mixed with both 3 wt% of an amine curing additive and the ionic liquid, the temperature of the crossover modulus was decreased even more dramatically with cure temperatures up to 96℃ below that of the PN resin without additives. The differential scanning calorimetry results support the rheological findings that the ILs decrease the temperature and/or time required to cure PN resins. Herein, a dicyanamide-based ionic liquid catalyzed the curing of PN resins by lowering the gelation temperature by up to 40℃, decreased the processing viscosity by five- to eight-fold, and increased the density of the resin thermosets by nearly 3% on average.

Keywords: composite ; crosslinking ; ionic liquid ; phthalonitrile ; thermal stability

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Product Details of [ 448245-52-1 ]

CAS No. :448245-52-1 MDL No. :MFCD17976576
Formula : C10H15N5 Boiling Point : -
Linear Structure Formula :- InChI Key :ICIVTHOGIQHZRY-UHFFFAOYSA-N
M.W : 205.26 Pubchem ID :11171745
Synonyms :

Calculated chemistry of [ 448245-52-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.29
TPSA : 56.39 ?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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.33
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.07 mg/ml ; 0.00522 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.537 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 5.81 mg/ml ; 0.0283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 448245-52-1 ]

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