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[ CAS No. 122775-35-3 ] {[proInfo.proName]}

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Chemical Structure| 122775-35-3
Chemical Structure| 122775-35-3
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Product Citations

Product Citations

James Nyakuchena ;

Abstract: Metal organic frameworks (MOFs) are a class of highly porous crystalline materials constructed from metal nodes connected by multitopic organic ligands. Due to their unique properties such as large surface area, tunable pore structure, and structural diversity, they have demonstrated potential in a wide array of applications including gas storage and separation, sensing, catalysis, and drug delivery. However, there are only a handful of MOFs reported that have electrical conductivity, which prevents their applications in photoelectronic and photocatalytic applications. This is because hard metals and redox inactive ligands with terminal hard linking bases such as carboxylates are often used in constructing these materials. In addition, the porous nature of these materials leaves voids between the polymeric chains, which cuts off communication between the densely packed units. It was not until recently that MOFs with charge conductivity were reported after replacing the hard-linking nodes with soft acid/base counterparts. However, the charge transport mechanism that is responsible for their conductivity remains poorly understood. The objective of my research projects is to have a fundamental understanding of charge transport mechanisms in MOFs to facilitate their applications in photo-electronics and photocatalysis. In this report, I will discuss fundamental insights into charge transport mechanisms in 2D M-THQ MOFs (M= Cu, Fe, Ni, and Zn) (chapters 3 and 4) and 1D pyrene-tetra thiol-based nanosheets (chapter 6). Chapter 3 focuses on the experimental evidence of through bond charge transport in Cu-THQ semiconductive MOF through a combination of spectroscopic techniques and DFT calculation. Chapter 4 reports the dependence of exciton dynamics and band structure engineering on metal nodes in M-THQ MOF (M= Fe, Ni, and Zn). Chapter 5 discusses the impact of Ligand size in 2D MOFs on photoconduction and charge transport mechanisms. In Chapter 6 I discuss the design and synthesis of 1D pyrene-tetra thiol-based MOFs, and the impact of pi-pi stacking on photoconduction. I also synthesized a new sulfur-decorated MOF for potential application in metal ion batteries and white light emissive COFs which will be discussed in chapters 7 and 8. Finally, chapter 9 outlines the future directions of this project.

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Product Details of [ 122775-35-3 ]

CAS No. :122775-35-3 MDL No. :MFCD01074574
Formula : C8H11BO4 Boiling Point : -
Linear Structure Formula :(CH3O)2C6H3B(OH)2 InChI Key :RCVDPBFUMYUKPB-UHFFFAOYSA-N
M.W : 181.98 Pubchem ID :2734702
Synonyms :

Calculated chemistry of [ 122775-35-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.25
TPSA : 58.92 ?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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : -0.62
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : -0.74
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.6 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.7 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 5.21 mg/ml ; 0.0286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 122775-35-3 ]

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 [ 122775-35-3 ]

* 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 [ 122775-35-3 ]

[ 122775-35-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 122775-35-3 ]
  • [ 120157-97-3 ]
  • [ 708269-37-8 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; at 20 - 85℃; for 24.0833h; To a solution of 4-BROMOPHENETHYLAMINE (10G, 48. 98mmol) in anhydrous DMF (150mL), containing anhydrous triethylamine (35mL, 244.9 mol), was added BOC2O. The reaction mixture was heated for 15 minutes at 50C. After cooling to room temperature, brine (100ML) and HCI (1N, 100ML) were added subsequently, and the mixture was extracted several times with ether. The recombined organic layer was washed again with brine, dried over sodium sulfate, filtered and evaporated. The crude was flashed with 10% ethyl acetate in hexanes to give the [2- (4-BROMO-PHENYL)-ETHYL]-CARBAMIC acid tert-butyl ester.'H NMR (CDCI3, 300MHZ) : 1.41 (s, 9H); 2.22 (t, J=7. 1HZ, 2H); 3.31 (m, 2H); 4.67 (s, broad, 1 H); 7.03 (d, J=8.2Hz, 2H); 7.38 (d, J=8.2Hz, 2H). A mixture of the above mentioned compound (1. 00g, 3. 33MMOL), 3, 4-DIMETHOXYPHENYLBORONIC acid (1. 21 G, 6. 66MMOL), and potassium hydroxide (2N, 5mL, 10MMOL) in THF (15mL) was degassed using argon for 5 minutes. Palladium tetrakis-triphenylphosphine (200mg, 0. 167MMOL) was added and the mixture was heated at 85C. After 24 hours, the reaction mixture was allowed to cool to room temperature. Brine (20mL) was added and the reaction mixture was extracted several times with ether. The recombined organic phase was extracted with brine, dried over sodium sulfate, filtered, and evaporated. Silica gel chromatography of the crude using 20% ethyl acetate/n-hexane afforded [2- (3', 4'-DIMETHOXY-BIPHENYL-4YL)-ETHYLAMINE]-CARBAMIC acid tert-butyl ester as a white SOLID. 1H-NMR (CDCI3, 300MHZ) : 1.44 (s, 9H); 2.82 (t, J=6.9Hz, 2H); 3.39 (m, 2H); 3.91 (s, 3H); 3.93 (s, 3H); 4.67 (s, broad, 1H) ; 6.92 (d, J=8.2Hz, 1 H) ; 7.11 (m, 2H); 7.25 (m, 2H); 7.48 (d, J=8. 1 Hz, 2H). A solution of the above mentioned compound (1.14g, 3. 19mmol) in anhydrous methanol (50mL) was cooled in ice bath and then treated drop wise with acetyl chloride. Stirring was continued for 30 minutes at the same temperature followed by overnight stirring at room temperature. About 30mL of the solvent was removed by evaporation and the mixture was diluted with 200mL of ether. The entitled product was collected as a white solid by filtration, followed by washing with anhydrous ether and drying under high VACUUM.'H-NMR (D20, 300MHZ) : 2.80 (t, J=6.9Hz, 2H); 3.40 (m, 2H); 3.91 (s, 3H); 3.93 (s, 3H); 4.77 (s, broad, 1H) ; 7.00 (d, J=8.2Hz, 1H) ; 7.15 (m, 2H); 7.26 (m, 2H); 7.50 (d, J=8. 1HZ, 2H)
  • 2
  • [ 132131-24-9 ]
  • [ 122775-35-3 ]
  • [ 934426-28-5 ]
YieldReaction ConditionsOperation in experiment
44% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; for 16h; Example 3: Preparation of [6-(3,4-Dimethoxy-phenyI)-quinazolin-4-yI]-(4- morpholin-4-yl-phenyI)-ammeStep 1: 4-Amino-3',4'-dimethoxy-biphenyl-3-carbonitrileA mixture of 3,4-dimethoxyboronic acid (956mg, 2eq), intermediate 1 ( 640mg, leq), tetrakis (triphenylphosphine) palladium (0) (10%, 303mg) in DME / 2M aq sodium carbonate ( 2:1, 21ml) was heated to 80 for 16h.The cooled reaction mixture was diluted with ethyl acetate and washed with further aq sodium carbonate then water. The dried organic phase was concentrated to a dark red gum which was dissolved in CH2Cl2 and loaded onto a SPE cartridge ( Si5 2Og) and eluted with CH2Cl2. The major fractions containing product were combined and concentrated to a semi-solid which was triturated with diethyl ether and the desired compound isolated by filtration as a light brown solid (296mg5 44%) EPO <DP n="20"/>LC-MS rt 2.73 no ion observed1H (DMSO) 57.77 (IH, s), 7.71 (IH, d), 7.2 (IH5 s), 7.17 (IH5 d), 7.03 (IH, d), 6.91(IH5 d). 6.17 (2H5 br s), 3.89 (3H5 s), 3.83 (3H5 s)
  • 3
  • [ 122775-35-3 ]
  • [ 145543-82-4 ]
  • [ 1067911-49-2 ]
  • 4
  • [ 518057-72-2 ]
  • [ 122775-35-3 ]
  • [ 298-12-4 ]
  • [ 960231-96-3 ]
YieldReaction ConditionsOperation in experiment
46% With N,N-dimethyl-formamide; In acetonitrile; at 100℃; for 0.333333h;Microwave irradiation; A mixture of <strong>[518057-72-2]3-amino-6-fluorobenzamide</strong> (85 mg, 0.5 mmol), 3,4-dimethoxyphenylboronic acid (91 mg, 0.5 mmol) and glyoxylic acid monohydrate (46 mg, 0.5 mmol) in acetonitrile (2.0 mL) and DMF (0.2 mL) was heated at 100 C. for 20 min. in a microwave reactor. After removal of solvent, the crude was triturated with methylene chloride. The precipitate formed was collected by filtration and washed with methylene chloride to give 13A after drying, yield: 46%. 1H NMR (400 MHz, Methanol-d4) delta ppm 3.81 (s, 3H) 3.82 (s, 3H) 4.92 (s, 1H) 6.83-6.89 (m, 1H) 6.93 (d, J=8.35 Hz, 1H) 6.96-7.02 (m, 1H) 7.03-7.07 (m, 1H) 7.10 (d, J=1.76 Hz, 1H) 7.15 (dd, J=5.93, 2.86 Hz, 1H), LCMS: 349 (M+1).
  • 5
  • [ 3141-24-0 ]
  • [ 1394840-81-3 ]
  • [ 122775-35-3 ]
  • [ 1394840-82-4 ]
YieldReaction ConditionsOperation in experiment
20% In ethyl acetate; Example 5 Synthesis of SA-59, SA-60 and SA-61 3-bromo-2,5-bis(3',4'-dimethoxyphenyl)thiophene (18) was prepared by the reaction of <strong>[3141-24-0]2,3,5-tribromothiophene</strong> (17) (321 mg, 1 mmol) and (3,4-dimethoxyphenyl)boronic acid (15) (419 mg, 2.3 mmol) according to the similar procedure for compound 16. The reaction mixture was purified by column chromatography (10%-30% EtOAc in hexanes) and afforded 18 (337 mg, 77% yield) as a yellow solid. SA-60 was also isolated (97 mg, 20% yield) from the reaction above as a dark yellow solid.
  • 6
  • [ 3141-24-0 ]
  • [ 1394840-81-3 ]
  • [ 122775-35-3 ]
  • [ 1394840-83-5 ]
YieldReaction ConditionsOperation in experiment
65% In ethyl acetate; Example 6 Synthesis of SA-62 Compound 19 was prepared by the reaction of 2,5-dibromothiophene (17) (1.14 g, 5.24 mmol) and (3,4-dimethoxyphenyl)boronic acid (15) (910 mg, 5 mmol) according to the similar procedure for compound 16. The reaction mixture was purified by flash column chromatography (FCC) (5%-20% EtOAc in hexanes) and afforded compound 19 (509 mg, 34% yield) as a yellowish crystal. Compound 16 was also isolated (578 mg, 65% yield) as a yellow solid.
  • 7
  • [ 122775-35-3 ]
  • [ 57103-20-5 ]
  • 3,6-bis(3,4-dimethoxyphenyl)-9-phenylcarbazole [ No CAS ]
  • 9
  • [ 1813-33-8 ]
  • [ 122775-35-3 ]
  • [ 935520-49-3 ]
YieldReaction ConditionsOperation in experiment
With 1,1'-bis-(diphenylphosphino)ferrocene; tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; toluene; for 12h;Reflux; General procedure: A mixture of 2-chloro-4-(trifluoromethyl)-benzonitrile (1.00 mmol), appropriate boronic acid (1.20 mmol)were dissolved in toluene/dioxane:2 N Na2CO3 (2:1:1) solution(6 ml). Tetrakis(triphenyl-phosphine)palladium(0) (0.10 mmol)and 1,10-Ferrocenediyl-bis(diphenylphosphine) (0.20 mmol) wasadded to the mixture and it was refluxed for 12 h. After cooleddown to ambient temperature, the reaction was filtered over celiteand extracted with EtOAc twice. The combined organic extractswere dried over MgSO4, filtered, and concentrated in vacuo. Theresidue was purified by flash column chromatography on silicagel using EtOAc/hexanes (1:10) eluant condition. (R-B(OH)2 =1-pentenyl boronic acid for 53, 1-cyclohexenylboronicacid for 54).
  • 10
  • [ 3682-14-2 ]
  • [ 122775-35-3 ]
  • [ 298-12-4 ]
  • [ 960232-00-2 ]
  • 11
  • [ 3682-14-2 ]
  • [ 122775-35-3 ]
  • methyl 3-(1-(2-(3,4-dimethoxyphenyl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-ylamino)acetyl)pyrrolidin-2-yl)-4-(isopropylsulfonyl)phenylcarbamate [ No CAS ]
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