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[ CAS No. 17201-43-3 ] {[proInfo.proName]}

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Chemical Structure| 17201-43-3
Chemical Structure| 17201-43-3
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Product Citations

Product Citations

Zehuan Huang ; Xiaoyi Chen ; Stephen J. K. O’Neill , et al. DOI: PubMed ID:

Abstract: Supramolecular polymer networks are non-covalently crosslinked soft materials that exhibit unique mechanical features such as self-healing, high toughness and stretchability. Previous studies have focused on optimizing such properties using fast-dissociative crosslinks (that is, for an aqueous system, dissociation rate constant kd?>?10?s?1). Herein, we describe non-covalent crosslinkers with slow, tuneable dissociation kinetics (kd?

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Product Details of [ 17201-43-3 ]

CAS No. :17201-43-3 MDL No. :MFCD00001829
Formula : C8H6BrN Boiling Point : -
Linear Structure Formula :C6H4(CN)(CH2Br) InChI Key :UMLFTCYAQPPZER-UHFFFAOYSA-N
M.W : 196.04 Pubchem ID :86996
Synonyms :

Calculated chemistry of [ 17201-43-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.99
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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.324 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.05 mg/ml ; 0.00535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0353 mg/ml ; 0.00018 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 17201-43-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 17201-43-3 ]

* 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 [ 17201-43-3 ]

[ 17201-43-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 66389-77-3 ]
  • [ 17201-43-3 ]
  • [ 66389-80-8 ]
  • 2
  • [ 17201-43-3 ]
  • [ 66389-80-8 ]
  • 3
  • [ 51779-32-9 ]
  • [ 17201-43-3 ]
  • [ 66389-80-8 ]
YieldReaction ConditionsOperation in experiment
18.5 g (94%) With sodium hydroxide; In tetrahydrofuran; methanol; water; B) Preparation of N-Boc-p-(aminomethyl)benzonitrile. To a stirring suspension of sodium hydride (4.6 g, 115 mmol, 60% dispersion in oil) in tetrahydrofuran (150 mL) was added 4-(bromomethyl)benzonitrile (20.5 g, 105 mmol). To this mixture was added (slowly via an addition funnel) a solution of di-t-butyl iminodicarboxylate (25 g, 115 mmol). After stirring for 16 hours, the mixture was diluted with diethyl ether (500 mL) and washed twice with water (250 mL). The organic phase was then dried (MgSO4), filtered and concentrated to give 40.2 g of crude solid. The resulting solid (28.3 g, 85 mmol) was then dissolved in tetrahydrofuran (150 mL) and a solution of sodium hydroxide (3.4 g, 85 mmol) in methanol (300 mL) was added. After stirring overnight, the solution was concentrated to about one-half volume and water was added to promote precipitation of the product. The precipitate was filtered and dried in vacuo to give 18.5 g (94%) of a white solid.
18.5 g (94%) With sodium hydroxide; In tetrahydrofuran; methanol; water; B) Preparation of N-Boc-p-(aminomethyl)benzonitrile To a stirring suspension of sodium hydride (4.6 g, 115 mmol, 60% dispersion in oil) in tetrahydrofuran (150 mL) was added 4-(bromomethyl)benzonitrile (20.5 g, 105 mmol). To this mixture was added (slowly via an addition funnel) a solution of di-t-butyl iminodicarboxylate (25 g, 115 mmol). After stirring for 16 hours, the mixture was diluted with diethyl ether (500 mL) and washed twice with water (250 mL). The organic phase was then dried (MgSO4), filtered and concentrated to give 40.2 g of crude solid. The resulting solid (28.3 g, 85 mmol) was then dissolved in tetrahydrofuran (150 mL) and a solution of sodium hydroxide (3.4 g, 85 mmol) in methanol (300 mL) was added. After stirring overnight, the solution was concentrated to about one-half volume and water was added to promote precipitation of the product. The precipitate was filtered and dried in vacuo to give 18.5 g (94%) of a white solid.
18.5 g (94%) With sodium hydroxide; In tetrahydrofuran; methanol; water; B) Preparation of N-Boc-p-(aminomethyl)benzonitrile To a stirring suspension of sodium hydride (4.6 g, 115 mmol, 60% dispersion in oil) in tetrahydrofuran (150 mL) was added 4-(bromomethyl)benzonitrile (20.5 g, 105 mmol). To this mixture was added (slowly via an addition funnel) a solution of di-t-butyl iminodicarboxylate (25 g, 115 mmol). After stirring for 16 hours, the mixture was diluted with diethyl ether (500 mL) and washed twice with water (250 mL). The organic phase was then dried (MgSO4), filtered and concentrated to give 40.2 g of crude solid. The resulting solid (28.3 g, 85 mmol) was then dissolved in tetrahydrofuran (150 mL) and a solution of sodium hydroxide (3.4 g, 85 mmol) in methanol (300 mL) was added. After stirring overnight, the solution was concentrated to about one-half volume and water was added to promote precipitation of the product. The precipitate was filtered and dried in vacuo to give 18.5 g (94%) of a white solid.
  • 4
  • [ 5932-27-4 ]
  • [ 17201-43-3 ]
  • [ 1034188-25-4 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In ethanol; at 60℃; for 5h; Description 6; Ethyl i-^-cyanophenylJmethyll-IH-pyrazole-S-carboxylate (D6); Benzyl bromide (12.46 g), ethyl 1 H-pyrazole-3-carboxylate (D1 ) (8.89 g) and potassium te/f-butoxide (8.75 g) were dissolved in EtOH (600 ml) and heated to 60 °C for 5 hours. The reaction mixture was then evaporated to dryness, re-dissolved in H2O and extracted with EtOAc (x 3). The combined organics were washed with brine, dried over MgSO4 and evaporated to dryness. The crude residue was purified on a large Flash 75 cartridge, eluting with a 50 percent mixture of EtOAc in hexane to give the desired isomer and then 75 percent EtOAc in hexane to give the undesired isomer. The former was recrystallized from EtOAc/hexane to give the title compound (5.24 g) as white crystals. deltaH (MeOD, 400MHz): 1.41 (3H, t), 4.42 (2H, q), 5.47 (2H, s), 6.68 (1 H, d), 7.28 (2H, d), 7.43 (1 H, d), 7.64 (2H, d). MS (ES): C14H13N3O2 requires 255.28; found 256 (M+H).
  • 5
  • [ 22300-52-3 ]
  • [ 17201-43-3 ]
  • [ 1248676-26-7 ]
  • [ 1248676-63-2 ]
  • 6
  • [ 93247-78-0 ]
  • [ 17201-43-3 ]
  • [ 1196052-11-5 ]
YieldReaction ConditionsOperation in experiment
75% To a solution of <strong>[93247-78-0]methyl 1H-indole-7-carboxylate</strong> (1 eq.) in DMF (0.29 M) cooled to 0°C was added potassium tert-butoxide (1.2 eq.) such that the reaction temperature does not exceed 5°C. The resulting suspension was stirred at 0°C for 30 mm and then at RT for 30 mm. The solution was re-cooled to 0°C and 4-(bromomethyl)benzonitrile (1.2 eq.) in DMF (0.69M) was added dropwise. The reaction mixture was allowed to warm slowly to RT over 16 h and then quenched with the addition of ice-water and extracted with EtOAc. The combined organic extracts were washed further with water, 10percent aq. NaHCO3 and brine, dried over Mg504, and filtered. Concentration of the filtrate in vacuo furnished the crude reaction product as a yellow viscous oil, which was purified by column chromatography (5i02, gradient elution, 9:1 Hexane/EtOAc to EtOAc) to afford the product as a colorless oil that solidified upon standing (75percent yield).
Production Example 6; To a mixture of <strong>[93247-78-0]methyl 1H-indole-7-carboxylate</strong> (100 mg) and DMF (1 mL) was added potassium tert-butoxide (75 mg) at room temperature, followed by stirring for 5 minutes. To the reaction mixture was added 4-(bromomethyl)benzonitrile (131 mg), followed by stirring at room temperature for 2 hours. Water was added thereto, followed by extraction with ethyl acetate. The organic layer was washed with water and saturated brine in this order, and dried over anhydrous sodium sulfate, and then the solvent was evaporated to obtain crude methyl 1-(4-cyanobenzyl)-1H-indole-7-carboxylate (211 mg). To a mixture of crude methyl 1-(4-cyanobenzyl)-1H-indole-7-carboxylate (211 mg), THF (10 mL), and methanol (5 mL) was added a 1 M aqueous sodium hydroxide solution (2.5 mL), and the obtained mixed liquid was stirred at 60°C overnight. After leaving to be cooled to room temperature, the solvent was evaporated under reduced pressure, and to the obtained residue was added ethyl acetate, followed by extraction with water. The aqueous layer was neutralized by adding 1 M hydrochloric acid (2. mL), and extracted with ethyl acetate. This organic layer was dried over anhydrous sodium sulfate, and then the solvent was evaporated to obtain crude 1-(4-carbamoylbenzyl)-1H-indole-7-carboxylic acid (230 mg). To a mixture of crude 1-(4-carbamoylbenzyl)-1H-indole-7-carboxylic acid (229 mg), methyl (S)-4-[1-aminoethyl]benzoate hydrochloride (123 mg), and HOBt (23 mg) in DMF (3 mL) was added EDCI-HCl (150 muL), followed by stirring at room temperature for 3 hours. Water was added thereto, followed by extraction with ethyl acetate-diethyl ether. The organic layer was washed with water and saturated brine in this order, and dried over anhydrous sodium sulfate. After evaporating the solvent, to the obtained residue was added ethanol. The precipitated solid was collected by filtration and dried to obtain methyl (S)-4-[1-([1-(4-carbamoylbenzyl)-1H-indol-7-yl]carbonyl}amino)ethyl]benzoate (142 mg).
  • 7
  • [ 932041-13-9 ]
  • [ 17201-43-3 ]
  • [ 1185287-57-3 ]
YieldReaction ConditionsOperation in experiment
68.8% A suspension of 1.67 g of 60% sodium hydride in 134.0 mL dry DMF was added 7 g <strong>[932041-13-9]methyl 7-fluoro-1H-indazole-3-carboxylate</strong> in 10 mL dry DMF drop wise via syringe at room temperature. The mixture was allowed to stir for approximately 1 h at room temperature and was then added 8.02 g of 4-cyanobenzyl bromide in 56 mL DMF drop wise via syringe. The resulting mixture was then heated to 60 C. and allowed to stir over night. Reaction was allowed to cool to room temperature and was quenched by the careful addition of water (500 mL). The aqueous solution was extracted with ethyl acetate (4×150 mL). The organic solution is washed with brine (2×200 mL), dried (MgSO4), filtered and concentrated to an oil. Crude reaction was purified via MPLC (25%-50% ethyl ether/heptane) to afford 7.68 g (68.8%) of methyl 1-(4-cyanobenzyl)-7-fluoro-1H-indazole-3-carboxylate as a light yellow solid. 1H NMR (400 MHz, CDCl3) delta 8.01 (d, J=8.0 Hz, 1H), 7.60 (d, J=7.8 Hz, 2H), 7.36 (d, J=8.0 Hz, 2H, 7.20-7.28 (m, 1H), 7.06-7.14 (m, 1H), 5.85 (s, 2H), 4.06 (s, 3H). MS (ESI) m/z 310 (M+H)+.
  • 8
  • [ 4214-79-3 ]
  • [ 17201-43-3 ]
  • C13H9ClN2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With silver carbonate; In tetrahydrofuran; for 16h;Reflux; General procedure for the synthesis of DlTo a stirred mixture of <strong>[4214-79-3]5-chloro-2-hydroxypyridine</strong> (15.0 g, 76.5 mmol) in anhydrous THF (200 mL) were added 4-cyanobenzyl bromide (8.26 g, 63.8 mmol) and Ag2CO3 (10.5 g, 38.3 mmol). The resulting mixture was refluxed for 16 hours. The mixture was cooled to room temperature and filtered. The filter cake was washed with THF (100 mL). The combined filtrate was concentrated under reduced pressure to afford a residue, which was purified by combi flash (PE/EtOAc=92/8 to 70/30) to afford Dl.
  • 9
  • [ 4214-79-3 ]
  • [ 17201-43-3 ]
  • C13H13ClN2O [ No CAS ]
  • 10
  • [ 391-12-8 ]
  • [ 17201-43-3 ]
  • 1-(4-cyanobenzyl)-7-trifluoromethylisatin [ No CAS ]
  • 11
  • [ 391-12-8 ]
  • [ 17201-43-3 ]
  • (S)-1-(4-cyanobenzyl)-3-hydroxy-3-(phenylethynyl)-7-trifluoromethyloxindole [ No CAS ]
  • 12
  • [ 130596-62-2 ]
  • [ 17201-43-3 ]
  • 4-((4,4-dimethyl-1,4-azasilinan-1-yl)methyl)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With triethylamine; In dichloromethane; at 25 - 30℃; To a solution of 4-(bromomethyl)benzonitrile (2 g, 10.2 mmol) in dry DCM (40 mL)were added 4,4-dimethylsilapiperidine hydrochloride (2.01 g, 12.2 mmol), triethyl amine (4.3 mL, 30.6 mmol) and stirred at RT (25 - 30 C) 8-10 h. Water was added and the organic layer was separated, dried over Na2SO4 and concentrated. The crude was purified by column chromatography using 20 - 30 % Ethylacetate: pet ether to give the pure product (1.97 g, 80% yield). ?H NMR (200 MHz, CDC13) oe ppm 7.62 -7.58 (m, 2H), 7.48 - 7.44 (m, 2H), 3.59 (s, 2H), 2.67 (t, J = 6.3 Hz, 4H), 0.76 (t, J =6.3 Hz, 4H), 0.06 (m, 6H); ?3C NMR (50 MHz, CDC13) oe ppm 145.6, 132.0, 129.2,119.1, 110.5, 62.4, 52.7, 13.9, -3.1
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; ;