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[ CAS No. 626-95-9 ] {[proInfo.proName]}

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Chemical Structure| 626-95-9
Chemical Structure| 626-95-9
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Product Citations

Product Citations

Mousa, Maryam ; Jonsson, Magnus ; Wilson, Olivia , et al. DOI:

Abstract: Herein, we report a new synthetic route to the cyclic ketene acetal, 2-methylene-4-methyl-1,3-dioxepane (Me-MDO) as a way to expand the tool box of synthesis procedures for cyclic ketene acetals and actualize them as realistic alternatives for synthesizing biodegradable polymers. In this work, 2-methylene-1,3-dioxepane (MDO) and Me-MDO were polymerized by radical ring-opening polymerization to synthesize degradable polyesters. NMR and SEC were used to monitor the polymerization while DSC was used to study the thermal properties. Poly(2-methylene-1,3-dioxepane) (PMDO) showed increased degree of branching with higher conversion, subsequently decreasing crystallinity. The effect of branching and the introduction of side-groups on the chem. hydrolysis rate and biodegradability of the polyesters was assessed using a chem. hydrolysis test and the OECD 301D ready biodegradability screening test, resp. A significant reduction in the chem. hydrolysis rate and biodegradability was observed upon the introduction of a side group in the poly(2-methylene-4-methyl-1,3-dioxepane) (PMe-MDO) polyester. Less obvious effects on the hydrolysis rate and biodegradability were observed as a result of the polyester branching.

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Product Details of [ 626-95-9 ]

CAS No. :626-95-9 MDL No. :MFCD00004560
Formula : C5H12O2 Boiling Point : No data available
Linear Structure Formula :HO(CH2)3CH(OH)CH3 InChI Key :GLOBUAZSRIOKLN-UHFFFAOYSA-N
M.W : 104.15 Pubchem ID :79083
Synonyms :

Calculated chemistry of [ 626-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.47
TPSA : 40.46 ?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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.29
Solubility : 53.7 mg/ml ; 0.516 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 41.4 mg/ml ; 0.397 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.31
Solubility : 51.2 mg/ml ; 0.492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 626-95-9 ]

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