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[ CAS No. 394-47-8 ] {[proInfo.proName]}

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Chemical Structure| 394-47-8
Chemical Structure| 394-47-8
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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 [ 394-47-8 ]

CAS No. :394-47-8 MDL No. :MFCD00001773
Formula : C7H4FN Boiling Point : -
Linear Structure Formula :- InChI Key :GDHXJNRAJRCGMX-UHFFFAOYSA-N
M.W : 121.11 Pubchem ID :67855
Synonyms :

Calculated chemistry of [ 394-47-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.12
TPSA : 23.79 ?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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.11
Solubility : 0.938 mg/ml ; 0.00774 mol/l
Class : Soluble
Log S (Ali) : -1.74
Solubility : 2.19 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.234 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 394-47-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302-H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 394-47-8 ]

* 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 [ 394-47-8 ]

[ 394-47-8 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 394-47-8 ]
  • [ 65826-95-1 ]
  • [ 96014-87-8 ]
YieldReaction ConditionsOperation in experiment
73% In ethanol; n-heptane; dimethyl sulfoxide; EXAMPLE 54 2-(5-Methylindolin-1-yl)benzonitrile A slurry of <strong>[65826-95-1]5-methylindoline</strong> (31 g, 0.23 mole), sodium hydride (11.3 g, 60% in oil) and dimethylsulfoxide (120 ml) was stirred at room temperature for 1 hour. A solution of o-fluorobenzonitrile (31 gm, 0.25 mole) in dimethylsulfoxide (25 ml) was added dropwise at a temperature below 20 C. Upon completion of the addition, the mixture was stirred for 2 hours at room temperture. The reaction mixture was partitioned between methylene chloride (700 ml) and ice-water (700 ml). The dichloromethane solutions were separated. The aqueous phase was extracted with dichloromethane (2 times, 600 ml). The combined dichloromethane solutions were washed with 2N hydrochloric acid (2 times, 500 ml), water (500 ml), brine (2 times, 400 ml), dried over anhydrous sodium sulfate, filtered, and concentrated. The residue was dissolved in ethanol (300 ml) and heptane (100 ml), and chilled in a freezer. The precipitate was collected. The mother liquor was concentrated and purified by flash chromatography on a silica gel column (400 g, 230-400 mesh) eluted with hexane:dichloromethane (3:1, 3 l); hexane:dichloromethane (1:1, 2 l) and dichloromethane (2 l). The fractions containing product were pooled and concentrated to yield 33 g (73% overall yield). The analytical sample was prepared by high-pressure liquid chromatography (Water Associates Prep 500, 10 g, 2 chamber, elution with hexane:dichloromethane, 9:1, 12 l) followed by crystallization from ethanol, mp 59-60 C. ANALYSIS: Calculated for C16 H14 N2: 82.02%C 6.02%H 11.96%N. Found: 82.47%C 6.08%H 12.10%N.
  • 2
  • [ 394-47-8 ]
  • [ 108-95-2 ]
  • [ 6476-32-0 ]
YieldReaction ConditionsOperation in experiment
93% With potassium carbonate; In N,N-dimethyl-formamide; at 130℃; for 10h; To a suspension of2-fluorobenzonitrile (10.0 g, 82.6 mmol) and phenol (7.7g,5.1 mmol) in DMF (80 mL) was added K2C03 (22.8 g, 165 mmol) at rt. The reaction was stirred at 130 oc for 10 h. The reaction mixture was diluted with water, extracted with EtAOAc (100 mLx3), washed with brine (100 mL), dried (Na2S04), and concentrated togive 15.0 g, (93%) of the title compound as a yellow oil. 1NMR (400 MHz, CDCh): 8 6.85 (1H, d, J = 8.4 Hz), 7.07-7.14 (3H, m), 7.22 (1H, t, J = 7.2 Hz), 7.40 (2H, t, J = 8.0Hz), 7.47 (1H, td, J = 2.0, 8.4 Hz), 7.65 (1H, dd, J = 1.2, 8.0 Hz).
9.8 g With 18-crown-6 ether; potassium carbonate; In N,N-dimethyl acetamide; at 110℃; for 16h; To a solution of compound B1 (5.00 g, 41.3 mmol) and phenol (5.80 g, 61.9 mmol) in DMA (50 mL) was added l8-crown-6 (1.10 g, 4.13 mmol) and K2C03 (11.4 g, 82.6 mmol), the reaction mixture was stirred at H0C for 16 hours to give a brown mixture. LCMS showed the reaction was complete. To the reaction mixture was added H20 (50 mL), the reaction mixture was extracted with EtOAc (50 mL x 3), the combined organic phase was washed with H20 (40 mL x 2) and brine (100 mL), dried over anhydrous Na2S04, filtered and concentrated under reduced pressure to give a brown oil, which was purified by Combi Flash to give compound B2 (9.80 g) as a yellow oil.
  • 3
  • [ 1174-72-7 ]
  • [ 394-47-8 ]
  • [ 6476-32-0 ]
  • 6
  • [ 22300-52-3 ]
  • [ 394-47-8 ]
  • [ 1192847-32-7 ]
  • 7
  • [ 64-17-5 ]
  • [ 394-47-8 ]
  • [ 6609-57-0 ]
  • 8
  • [ 827-99-6 ]
  • [ 394-47-8 ]
  • 2-(3-(Trifluoromethoxy)phenoxy)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
In n-heptane; water; dimethyl sulfoxide; ethyl acetate; Step 1 2-(3-(Trifluoromethoxy)phenoxy)benzonitrile A mixture of potassium fluoride on alumina (40percent w/w, Aldrich, 11 g), 2-fluorobenzonitrile (6.0 ml, 56 mmol), <strong>[827-99-6]3-trifluoromethoxyphenol</strong> (10 g, 56 mmol), and 18-crown-6 (1.48 g, 5.6 mmol) in dimethylsulphoxide (40 ml) was heated to 140° C. for 20 hours. The reaction mixture was cooled to room temperature and diluted with ethyl acetate (300 ml). The solid was filtered off through a plug of celite. The solution was washed with a mixture of water (100 ml) and brine (100 ml). The aqueous phase was extracted with ethyl acetate (2*50 ml). The combined organic layers were washed with water (100 ml) and dried over magnesium sulphate. The solvent was removed in vacuo. The crude product was purified by flash chromatography on silica (200 g), using ethyl acetate/heptane (1:3) as eluent, to give 9.80 g of 2-(3-(difluoromethoxy)phenoxy)benzonitrile. 1H NMR (CDCl3): delta 6.95 (m, 2 H); 7.00 (d, 1 H); 7.10 (d, 1 H); 7.25 (t, 1 H); 7.45 (t, 1 H); 7.55 (t, 1 H); 7.70 (d, 1 H). MS: Calc for [M+H]+: 280; Found: 280.
  • 10
  • [ 394-47-8 ]
  • [ 13006-59-2 ]
  • 1-(2-cyanophenyl)-3-methyl-1H-indole-2-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 60.0℃; Step 1 : A mixture of 3-methyl-lH-indole-2-carbonitrile (500 mg, 3.2 mmol), 2- fluorobenzonitrile (388 mg, 3.2 mmol) and CS2CO3 (1.05g, 3.2 mmol) in DMF (10 mL) was heated at 60 C overnight. The mixture was poured into H20 and a precipitate formed. The solid was collected by filtration, washed with H20 and hexane, and dried under vacuum to give l-(2- cyanophenyl)-3-methyl-lH-indole-2-carbonitrile (780 mg, 94.6 %) as an off white solid that was used without purification.
  • 11
  • [ 25475-67-6 ]
  • [ 394-47-8 ]
  • 5H-isoquinolino[2,3-a]quinazolin-5-imine [ No CAS ]
  • 12
  • [ 394-47-8 ]
  • [ 152120-61-1 ]
  • [ 25775-03-5 ]
  • 13
  • [ 394-47-8 ]
  • [ 160199-05-3 ]
  • 14
  • [ 394-47-8 ]
  • [ 5369-19-7 ]
  • C17H19N5 [ No CAS ]
  • 15
  • [ 394-47-8 ]
  • [ 5369-19-7 ]
  • C17H18N2 [ No CAS ]
  • 16
  • [ 394-47-8 ]
  • [ 255735-88-7 ]
  • (+/-)-tert-butyl (2-((2-cyanophenyl)amino)propyl)carbamate [ No CAS ]
  • 17
  • [ 394-47-8 ]
  • [ 255735-88-7 ]
  • (+/-)-tert-butyl (2-((2-acetylphenyl)amino)propyl)carbamate [ No CAS ]
  • 18
  • [ 6478-79-1 ]
  • [ 394-47-8 ]
  • 5-amino-9,10-dichrolobenzimidazo[1,2-a]quinoline [ No CAS ]
  • 2-{(9,10-dichlorobenzo[4,5]imidazo[1,2-a]quinolin-5-yl)amino}benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
43%; 19% With caesium carbonate; In dimethyl sulfoxide; at 120℃; for 16h; General procedure: To extend the scope of the 2-methyl-1H-benzimidazole substrates for our cascade reaction, we nextexamined the reaction of 2-fluorobenzonitrile (2a) with a variety of 2-methyl-1H-benzimidazolederivatives 1 under the conditions (Cs2CO3, DMSO, 120 C). The results are shown in Table 2. As shown in Table 2, almost all of the tested combinations successfully produced the desiredbenzimidazo[1,2-a]quinolines 8ba-8la with moderate to good isolated yields, though an undeniableamount of overreaction product 9 was isolated in most entries. Unsymmetrical 1H-benzo[d]imidazolessuch as 1b, 1e, 1f and 1g exist as an equilibrium mixture of their tautomers. Therefore, the SNAr sequenceof our cascade reaction with these substrates theoretically provides a regioisomeric mixture of thecorresponding adducts. Our survey revealed that the regiochemical outcome is highly controlled uponutilizing 1e, 1f and 1g having a substituent at the 4-position to give 8ea, 8fa and 8ga without detectingtheir regioisomers (entries 5-7). However, no reigioselectivity was observed with the cascade reactionwith 1b bearing methyl substituent at the 5-position (entry 2). These results suggest to us that the lesssterically congested nitrogen atom of 1H-benzo[d]imidazoles preferably reacted with 2-fluorobenzonitrile(2a) in the SNAr reaction. 2-Methyl-1H-benzimidazole derivatives 1h, 1i, and 1j, having an electrondonating group (-CH3, -OCH3,-SCH3), reacted with 2a to give 8ha, 8ia, and 8ja in modest yields underthe conditions, respectively (entries 8-10). When the benzimidazoles 1k and 1l possessing an electronwithdrawing group (-CN, -CO2Et) at the 2-methyl group were treated with 2a under the conditions, alarge amount of insoluble unidentified product was produced. In these reactions, the desired cascadeproduct 8la was not detected while the cascade product 8ka was isolated in a modest yield (entries 11 and12). The cascade products 8ka and 8la were obtained in good yields upon replacing Cs2CO3 with K2CO3.(entries 11 and 12). In our SNAr/Knoevenagel cascade reaction with 1k and 1l, we found the Knoevenagelcondensation between aldehydes and the active methylene of 1k and 1l occured preferably to the SNArreaction in the first step, and the desired cascade adducts could not be obtained.14 These comparativeresults indicate that the SNAr reaction occured preferably to the Dieckmann-Thorpe type reaction in thepresent cascade reaction upon fine-tuning the base used.
  • 19
  • [ 198211-38-0 ]
  • [ 394-47-8 ]
  • tert-butyl N-[3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate [ No CAS ]
  • 20
  • [ 394-47-8 ]
  • [ 5932-27-4 ]
  • 1-(2-cyano-phenyl)-1<i>H</i>-pyrazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
5 g With caesium carbonate; In N,N-dimethyl-formamide; at 25℃; for 16h; To a solution of compound B22 (5 g, 35.7 mmol) and Cs2C03 (29.1 g, 89.2 mmol) in DMF (50 mL) was added 2-fluorobenzonitrile (6.48 g, 53.5 mmol, 5.69 mL). The reaction mixture was stirred at 25C for 16 hours to give yellow mixture. TLC showed the reaction was completed. The reaction mixture was quenched by addition H20 (200 mL) and extracted with EtO Ac (150 mL x2). The combined organic layers was dried over Na2S04, filtered and concentrated under reduced pressure to give crude product. The crude product was purified by silica gel column to give compound B23 (5 g) as a white powder.
  • 21
  • [ 394-47-8 ]
  • [ 18628-07-4 ]
  • 2-(9H-[3,9'-bicarbazol]-9-yl)benzonitrile [ No CAS ]
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; ;