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[ CAS No. 111-95-5 ] {[proInfo.proName]}

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Chemical Structure| 111-95-5
Chemical Structure| 111-95-5
Structure of 111-95-5 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Nun, Nicholas R ;

Abstract: Wound dressings play a pivotal role in providing favorable wound healing outcomes. Active dressings which incorporate bioactive agents such as anti-inflammatory drugs, antimicrobial compounds or peptides and proteins can help to alleviate patient pain and reduce healing times. This is especially true for diabetic ulcers, which are wounds that are stuck in the inflammatory stage of wound healing and are often associated with bacterial infection. This work describes the development of wound dressings capable of improving healing outcomes. To do so, a series of functional polyesters derived from a modular N-substituted diol monomer platform were synthesized. Wound dressings comprising these polyesters were fabricated using the 3D printing and electrospinning techniques. Dyes serving as model drug compounds were released from electrospun dressings to show the ability of these dressings to deliver drugs. The two fabrication techniques were used to create dressings comprised of varying polyester compositions. An in vivo acute wound rat model showed that despite their varying compositions and thread sizes, none of them were detrimental to normal healing processes. Electrospun dressings showed broad spectrum antimicrobial activity in an acute infected wound mouse model when an antimicrobial poly (ester urethane) was incorporated. Finally, 3D printed scaffolds were conjugated with peptides capable of recruiting keratinocytes and fibroblasts in an attempt to improve healing outcomes in an acute wound rat model. These studies seek to guide future researchers in the design and implementation of active wound dressings, especially by showing the utility of functionality within those dressing systems.

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Product Details of [ 111-95-5 ]

CAS No. :111-95-5 MDL No. :MFCD00025906
Formula : C6H15NO2 Boiling Point : -
Linear Structure Formula :NH((CH2)2OCH3)2 InChI Key :IBZKBSXREAQDTO-UHFFFAOYSA-N
M.W : 133.19 Pubchem ID :2383
Synonyms :

Calculated chemistry of [ 111-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.93
TPSA : 30.49 ?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) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.05
Solubility : 148.0 mg/ml ; 1.11 mol/l
Class : Highly soluble
Log S (Ali) : 0.33
Solubility : 283.0 mg/ml ; 2.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.25 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 111-95-5 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2734
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 111-95-5 ]

* 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 [ 111-95-5 ]

[ 111-95-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 111-95-5 ]
  • [ 904886-25-5 ]
  • [ 1252796-40-9 ]
  • 2
  • [ 111-95-5 ]
  • [ 118591-58-5 ]
  • C10H23NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With potassium carbonate; In 1,4-dioxane; at 70℃; Compound 1-3 (3.5 g, 13.5 mmol) was dissolved in 1,4-dioxane (50 mL), followed by addition of compound 5-1 (1.9 g, 14.2 mmol), and potassium carbonate (3.7 g, 27 mmol) was added under stirring in batches, followed by stirring the reaction overnight at 70° C., TLC monitoring showed that the starting material 1-3 was completely reacted. The solvent was removed under reduced pressure to obtain a concentrated residue. The concentrated residue was dispensed with dichloromethane (20 mL), an appropriate amount of silica gel was added and the sample was stirred, spin-dried under reduced pressure and directly placed on a silica gel column for column chromatographic purification, with an eluent (dichloromethane:methanol=20/1-5/1) to obtain the target product as a pale yellow oil 5-2 (1.2 g, 40percent), LC-MS: m/z=222[M+H]+.
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