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[ CAS No. 4248-19-5 ] {[proInfo.proName]}

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Chemical Structure| 4248-19-5
Chemical Structure| 4248-19-5
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Quality Control of [ 4248-19-5 ]

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Product Citations

Product Citations

Suk ho Hong ; PubMed ID:

Abstract: Tyrosine phosphorylation is an important post-translational modification in cells that modulates key cellular pathways. Tyrosine phosphatases are the class of enzymes that remove this modification from proteins, yet we know relatively little about how they are regulated in various signaling contexts. Activity-based probes that successfully target active sites of tyrosine phosphatases and report on their activities can fill in this gap. We show the assessment of various thiol-reactive groups for their ability to target catalytic cysteine residues with specificity. Then we construct and screen a library of fragment-like compounds for their on-target and off-target reactivities. We also discuss theoretical considerations for screening covalent inhibitors for their kinetic parameters and show this using our experimental data. Lastly, we augment compounds selected from the library to enable click chemistry for reporter group attachment for use on the whole proteome, ultimately through mass spectrometry-based proteomics methods. We show enrichment of target proteins. These target-centric design efforts will yield new insights into the general development processes of activity-based probes or inhibitors.

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Product Details of [ 4248-19-5 ]

CAS No. :4248-19-5 MDL No. :MFCD00007962
Formula : C5H11NO2 Boiling Point : No data available
Linear Structure Formula :(CH3)3COC(O)NH2 InChI Key :LFKDJXLFVYVEFG-UHFFFAOYSA-N
M.W : 117.15 Pubchem ID :77922
Synonyms :

Calculated chemistry of [ 4248-19-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.57
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : -0.38
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 21.5 mg/ml ; 0.183 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 8.33 mg/ml ; 0.0711 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.37
Solubility : 50.2 mg/ml ; 0.429 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 4248-19-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4248-19-5 ]

* 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 [ 4248-19-5 ]

[ 4248-19-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 4248-19-5 ]
  • [ 3101-60-8 ]
  • [ 250778-94-0 ]
  • [ 1173884-51-9 ]
  • 2
  • [ 206551-41-9 ]
  • [ 4248-19-5 ]
  • [ 1042055-86-6 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate;tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 90℃;Inert atmosphere; Sealed flask; In a 500 mL flask was placed 1 ,1-diotamethylethyl carbamate (6 03 g, 51 5 mmol), <strong>[206551-41-9]methyl 3-bromo-2-fluorobenzoate</strong> (10 g, 42 9 mmol), Pd2(dba)3 CHCI3 (0 89 g, 0 86 mmol), xantphos (1 49 g, 2 57 mmol) and cesium carbonate (16 8 g, 51 5 mmol) The flask was sealed with a rubber septum, placed under high vac, and toluene (200 mL) was added Three cycles of high vac/N2 were performed and the reaction 25 mixture was stirred at 90 C overnight The reaction was filtered through a pad of celite with EtOAc washing and concentrated To the residue was added DCM (200 mL) followed by TFA (50 mL, 649 mmol), and the mixture was stirred at rt for 1 h The volatiles were removed under reduced pressure and the residue was taken up in EtOAc and washed with saturated NaHCO3 and brine The organic layer was dried over sodium sulfate and stripped onto silica and column chromatographed on silica with 5% to 50% EtOAc Hexane to give 5 53 g (76%) of the title compound of Step B 1H-NMR (400 MHz, DMSO-d6) delta 6 92 - 7 01 (m, 3 H), 5 37 (s, 2 H), and 3 81 (s, 3 H) MS (ESI) 170 [M+H]+
With caesium carbonate;tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 90℃;Inert atmosphere; Step B: Methyl 3-amino-2-fluorobenzoate; In a 500 mL flask was placed 1,1-dimethylethyl carbamate (6.03 g, 51.5 mmol), <strong>[206551-41-9]methyl 3-bromo-2-fluorobenzoate</strong> (10 g, 42.9 mmol), Pd2(dba)3.CHCl3 (0.89 g, 0.86 mmol), xantphos (1.49 g, 2.57 mmol) and cesium carbonate (16.8 g, 51.5 mmol). The flask was sealed with a rubber septum, placed under high vacuum, and toluene (200 mL) was added. Three cycles of high vacuum/N2 were performed and the reaction mixture was stirred at 90 C. overnight. The reaction was filtered through a pad of celite with EtOAc washing and concentrated. To the residue was added DCM (200 mL) followed by TFA (50 mL, 649 mmol), and the mixture was stirred at rt for 1 h. The volatiles were removed under reduced pressure and the residue was taken up in EtOAc and washed with saturated NaHCO3 and brine. The organic layer was dried over NaSO4, stripped onto silica and column chromatographed on silica with 5% to 50% EtOAc:Hexane to give 5.53 g (76%) of the title compound of Step B. 1H-NMR (400 MHz, DMSO-d6) delta 6.92-7.01 (m, 3H), 5.37 (s, 2H), and 3.81 (s, 3H). MS (ESI): 170 [M+H]+.
  • 3
  • [ 26163-07-5 ]
  • [ 4248-19-5 ]
  • [ 1242333-49-8 ]
  • 4
  • [ 4248-19-5 ]
  • [ 74420-05-6 ]
  • [ 1374974-10-3 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; bis(dibenzylideneacetone)-palladium(0); In 1,4-dioxane; at 110℃; for 0.0833333h;Inert atmosphere; To 100 mg B12.1 (commercially available, 0.60 mmol) was added 117 mg (1.5 eq) H2NBoc, 393 mg Cs2C03 (2 eq), 52 mg Xantphos (0.15 eq) and 27 mg Pd2(dba)3 (0.05 eq). To the above mixture was added degassed (Ar) dioxane. The suspension was further degassed for 5 minutes and then heated at 110C under an Ar atmosphere overnight. The reaction mixture was cooled and the dioxane was removed in vacuo. The residue was dissolved in DCM and then the DCM layer was washed with water. The DCM layer was concentrated to give crude B12.2. To crude B12.2 was added 4.0 M HCI in dioxane. The reaction mixture was stirred at room temperature for 3 hours and then the resulting solid was filtered, washed with Et20 and dried to give B12.3. To 264 mg (1.51 mmol) B5.1 in 2 mL DMF and 0.30 mL DIEA was added 2.5 mL of a ~1 mM stock solution of B51F in NMP. The reaction mixture was stirred for 15 minutes and then H20 was added. EtOAc utilized to extract product. Organic layer separated and then washed with 5% NaHC03,H20, and brine. EtOAc dried over MgS04 and concentrated. An Isco silica column (0 to 5% EtOAc in DCM) was run and product B12.4 was isolated (245 mg). To 100 mg B12.4 and B12.3 (89 mg) in 5 mL dioxane was added Cs2C03 (375 mg), rac-BINAP (52 mg), and Pd(OAc)2 (17 mg). The reaction mixture was degassed for 5 minutes and then heated at 90C for 1 hour and then at 110C for 30 minutes. The reaction was cooled and concentrated. DCM was added and the suspension was filtered. The filtrate was washed with H20 and was concentrated. An Isco silica column was run on the crude residue (0 to 7% MeOH in DCM) to afford pure B12.5. Nitrile to amide conversion (as detailed in Scheme 5) and Cbz-deprotection (as detailed in Scheme 7) afforded the title compound. MS found for C17H20F2N8O as (M+H)+391.2.
  • 5
  • [ 4248-19-5 ]
  • [ 89891-69-0 ]
  • [ 873-55-2 ]
  • [ 1621273-04-8 ]
YieldReaction ConditionsOperation in experiment
3.35 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; Formic acid (3.9 mE, 104 mmol) is added to a solution of tert-butyl carbamate (1.90 g, 16.2 mmol), 2-bromo-4- cyanobenzaldehyde (3.41 g, 16.2 mmol) and sodium benzenesulfinate (2.67 g, 16.2 mmol) in a mixture of tetrahydroffiran (7.0 mE) and water (60 mE), and the mixture is stirred at room temperature for 6 days. Water (180 mE) is added, and the precipitate is filtered and washed with water. The precipitate is treated with tert-butyl methyl ether (30 mE), and the mixture is stirred for 30 mm. The precipitate is filtered, washed with tert-butyl methyl ether, and dried. Yield:3.35g. ESI mass spectrum: [(7913r)-M+H]=451, [(8113r)-M+ H]=453; Retention time HPEC: 0.66 mm (X012_S01).
3.35 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; Step 1:tert-Butyl (2-Bromo-4-cyanophenyl)(phenylsulfonyl)methylcarbamateFormic acid (3.9 mL, 104 mmol) is added to a solution of tert-butyl carbamate (1.90 g, 16.2 mmol), <strong>[89891-69-0]2-bromo-4-cyanobenzaldehyde</strong> (3.41 g, 16.2 mmol) and sodium benzenesulfinate (2.67 g, 16.2 mmol) in a mixture of tetrahydrofuran (7.0 mL) and water (60 mL),and the mixture is stirred at room temperature for 6 days. Water (180 mL) is added, and the precipitate is filtered and washed with water. The precipitate is treated with tert-butyl methyl ether (30 mL), and the mixture is stirred for 30 mm. The precipitate is filtered, washed with tert-butyl methyl ether, and dried. Yield: 3.35 g. ESI mass spectrum: [(79Br)- M+H] = 451, [(81Br)-M+H] = 453; Retention time HPLC: 0.66 min(XO12SO1).
3.35 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; Formic acid (3.9 mL, 104 mmol) is added to a solution of tert-butyl carbamate (1.90 g, 16.2 mmol), <strong>[89891-69-0]2-bromo-4-cyanobenzaldehyde</strong> (3.41 g, 16.2 mmol) and sodium benzenes-ulfinate (2.67 g, 16.2 mmol) in a mixture of tetrahydrofurane (7.0 mL) and water (60 mL). The mixture is stirred at room temperature for 6 days. Water (180 mL) is added and the precipitate is filtered and washed with water. The precipitate is treated with tert-butyl methyl ether (30 mL), and the mixture is stirred for 30 min. The precipitate is filtered, washed with tert-butyl methyl ether and dried. Yield: 3.35 g. ESI mass spectrum: [(79Br)-M+H]+=451, [(81Br)-M+H]+=453; Retention time HPLC: 0.66 min (method X012_S01).
95.2 g With formic acid; In tetrahydrofuran; water; at 15 - 25℃; for 144.0h; Formic acid (65.2 mL, 1.73 mol) is added to a mixture of tert-butyl carbamate (31.6 g, 270 mmol), <strong>[89891-69-0]3-bromo-4-formylbenzonitrile</strong> (56.7 g, 270 mmol), sodium benzenesulfinate (44.3 g, 270 mmol), tetrahydofuran (170 mL) and water (340 mL). The mixture is stirred at room temperature for 6 days, and the precipitate is filtered. The precipitate is digested in acetonitrile (300 mL), filtered and washed with cold acetonitrile. Yield: 95.2 g. ESI mass spectrum: [(79Br)-M+H]+ = 451, [(81Br)-M+H]+ = 453; Retention time HPLC: 0.66 min (X012_S01).
26.8 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; 3-Bromo-4-formyl-benzonitrile (20.5 g, 97.7 mmol), benzenesulfmic acid sodium salt (16.03 g, 97.6 mmol) and tert-butylcarbamate (11.4 g, 97.7 mmol) are suspended in water (312 mL) and THF (78 mL). Formic acid (28.8 g, 625 mmol) is added and the solution is stirred at room temperature for 6 days. Water (300 mL) is added and the precipitate is filtered off, washed with water and dried. The crude product is further purified by precipitation from tert-butylmethylether. Yield: 26.8 g; ESI mass spectrum: [M+Na]+ = 473 (bromine isotope pattern).

  • 6
  • [ 4248-19-5 ]
  • [ 89891-69-0 ]
  • [ 1621273-03-7 ]
  • 7
  • [ 4248-19-5 ]
  • [ 89891-69-0 ]
  • {(2-bromo-4-cyanophenyl)-[6-oxo-2-(3-trifluoromethylphenylamino)cyclohex-1-enyl]methyl}carbamic acid tert-butyl ester [ No CAS ]
  • 8
  • [ 54221-96-4 ]
  • [ 4248-19-5 ]
  • [ 873-55-2 ]
  • tert-butyl [(6-methoxypyridin-2-yl)(phenylsulfonyl)methyl]carbamate [ No CAS ]
  • 9
  • [ 356560-80-0 ]
  • [ 4248-19-5 ]
  • tert-butyl [1,2,4]triazolo[1,5-a]pyridin-6-yl carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; bis(dibenzylideneacetone)-palladium(0); In 1,4-dioxane; at 100℃; for 40h;Inert atmosphere; Step 1: A suspension of <strong>[356560-80-0]6-bromo-[1,2,4]triazolo[1,5-a]pyridine</strong> (CAS 356560-80-0, 0.5 g, 2.52 mmol), tert-butyl carbamate (CAS 4248-19-5 , 0.592 g, 5.05 mmol), Pd2(dba)3 (0.185 g, 0.202 mmol), Cs2C03 (1.645 g, 5.05 mmol) and Xantphos (0.234 g, 0.404 mmol) in dioxane (8.5 mL) was degassed and refilled with argon twice. The reaction was heated to 100 C for 40h. The reaction was cooled and partitioned between EtOAc and water. The organic was collected, dried (phase separator) and concentrated in vacuo. The resulting residue was purified by flash chromatography (0-70% EtOAc in petrol on basic silica) to afford tert-butyl[1,2,4]triazolo[1,5-a]pyridin-6-yl carbamate. 1H NMR (400 MHz, DCM- delta ppm 1.57 (s, 9 H) 6.57- 6.71 (m, 1 H) 7.34 - 7.40 (m, 1 H) 7.70 - 7.78 (m, 1 H) 8.31 (s, 1 H) 9.14 - 9.25 (m, 1 H) MS ES+: 179 (M-u)
  • 10
  • [ 29976-20-3 ]
  • [ 4248-19-5 ]
  • tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
60.4% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 90℃; for 16.0h;Inert atmosphere; A mixture of <strong>[29976-20-3]3,5-dibromo-2,4-dimethyl-pyridine</strong> (670 mg, 2.53 mmol), tert-butyl carbamate (300 mg, 2.56 mmol), Pd2(dba)3 (183 mg, 0.2 mmol), xantphos (235 mg, 0.41 mmol), Cs2CO3 (1500 mg, 4.62 mmol) in 1,4-dioxane (10 mL) was stirred under Ar at 90° C. for 16 hr. The reaction mixture was concentrated and purified by column chromatography on silica gel (ethyl acetate/petroleum ether, 1/5) to afford tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridyl)carbamate (470 mg, 60.4percent yield) as a yellow solid. LCMS(ESI): [M+H]+=303.0.
  • 11
  • [ 52333-42-3 ]
  • [ 4248-19-5 ]
  • tert-butyl pyrido[2,3-b]pyrazin-7-ylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110.0℃; for 16.0h;Inert atmosphere; A mixture of <strong>[52333-42-3]7-bromopyrido[2,3-b]pyrazine</strong> (500 mg, 2.38 mmol), BocNH2 (335 mg, 2.86 mmol), Pch(dba)3 (109 mg, 0.119 mmol), XantPhos (207 mg, 0.357 mmol) and CS2CO3 (1.16 g, 3.57 mmol) in anhydrous dioxane (10 mL) was degassed and purged with N2 for 3 times. Then the resulting reaction mixture was heated at 110 C for 16 h. A black suspension was formed. To the reaction mixture was added water (25 mL) and EtOAc (25 mL), then filtered through a pad of celite and the solid was washed with EtOAc (20 mL x3). The filtrate was separated and the aqueous layer was extracted with EtOAc (25 mL x2). The combined organic layer was washed with brine (25 mL), dried over anhydrous NaiSOr and concentrated. The residue was purified by Combi Flash (35% to 70% EtOAc in pentane) to give tert-butyl pyrido[2,3-b]pyrazin-7-ylcarbamate (150 mg, yield: 26%) as a yellow solid. (0977) NMR (400 MHz, DMSO-r e) d 1.54 (9H, s), 8.61 (1H, s), 8.95-9.00 (2H, m), 9.13 (1H, d, .7= 2.8 Hz), 10.29 (1H, brs).
  • 12
  • [ 4248-19-5 ]
  • [ 1151665-15-4 ]
  • C18H27N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 9,9-dimethyl-4,5-bis(dimethylphosphino)xanthene; In 1,4-dioxane; for 7h;Reflux; Inert atmosphere; (2) Weighing 7.0 g of <strong>[1151665-15-4]2-chloro-6-tert-butoxycarbonyl-5,7,8-trihydro-1,6-naphthyridine</strong> prepared in the step (1) in a 250 mL single-mouth bottle, adding 100 mL of dioxane The six rings were stirred and dissolved, and then 9.3 g of BocNH 2 , 1.5 g of Xantphos, 17.0 g of Cs 2 CO 3 , and 1.2 g of Pd 2 (dba) 3 were added in sequence, and the reaction mixture was heated under reflux with nitrogen for 7 h, then cooled to room temperature, and 500 mL of water was added. Dilute, extract with three portions of ethyl acetate (300 mL), EtOAc (EtOAc) (EtOAc) 1 to 10:1 eluted to 8.0 g of a yellow solid, ie 2-tert-butoxyformamide-6-tert-butoxycarbonyl-5,7,8-trihydro-1,6-naphthyridine, yield 87%
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; ;