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[ CAS No. 99-93-4 ] {[proInfo.proName]}

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Chemical Structure| 99-93-4
Chemical Structure| 99-93-4
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Product Citations

Product Citations

Morningstar, John Tanner ;

Abstract: Molecular electronics is a continuously growing field which attempts to solve the problem that their solid-state counterparts encounter with continuing to grow smaller while maintaining the same functionality. Although successful molecular electronics have been created, their level of functionality does not yet match solid states. Furthering the field involves elucidating the mechanism of rectification and continuing to grow the library of compounds available. To accomplish this, we have successfully synthesized twenty new alkylsilanes which exhibit rectification behavior. We were able to draw several conclusions about promising scaffolds through examination of terminal groups with electron withdrawing and donating substituents, nitrogen heterocycles, and sterically hindered substituents. Additionally, our compounds were subjected to doping of the selfassembled monolayer devices which we found to benefit rectification. It was hypothesized that adding electron withdrawing groups, large and soft atoms, and groups with non-bonding electrons would also boost rectification. We obtained compounds with R ratios as high as 8500. This value is the highest our group has achieved to date. Biopolymers are commonly used as drug delivery scaffolds due to their safety and resistance to environmental stimuli. Alginate is one such polymer which has garnered increased attention as of late. To improve the properties of alginate for this purpose, we have developed a method to quantitatively modify the backbone of alginate with small molecules via sodium periodate oxidation and reductive amination of the corresponding oxidized product. Examining the difference in modified alginate with a small unsubstituted aromatic ring as well as an aromatic ketone, ester, and carboxylic acid allowed us to determine which molecules are beneficial to environmental pH sensitivity. xiv We successfully synthesized three new quantitatively modified alginates and examined their pH sensitivity using hydrogel beading studies. Each new compound shows distinct pH response; however, our expectations were met as our original benzoic acid modified product still holds the most desirable degradation profile.

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Product Details of [ 99-93-4 ]

CAS No. :99-93-4 MDL No. :MFCD00002359
Formula : C8H8O2 Boiling Point : -
Linear Structure Formula :HOC6H4C(O)CH3 InChI Key :TXFPEBPIARQUIG-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :7469
Synonyms :
P-hydroxyacetophenone
Chemical Name :4'-Hydroxyacetophenone

Calculated chemistry of [ 99-93-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.66
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.66 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.5 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.02 mg/ml ; 0.00746 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 99-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99-93-4 ]

* 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.

  • Upstream synthesis route of [ 99-93-4 ]
  • Downstream synthetic route of [ 99-93-4 ]

[ 99-93-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 99-93-4 ]
  • [ 23600-83-1 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 25, p. 9563 - 9573
  • 2
  • [ 7789-45-9 ]
  • [ 99-93-4 ]
  • [ 61791-99-9 ]
Reference: [1] Patent: EP2216052, 2010, A1,
  • 3
  • [ 67-56-1 ]
  • [ 99-93-4 ]
  • [ 32136-81-5 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 31, p. 5257 - 5262
  • 4
  • [ 99-93-4 ]
  • [ 32136-81-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 1, p. 191 - 194
[2] Helvetica Chimica Acta, 1994, vol. 77, p. 1595 - 1610
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