4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester

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4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester Basic information
Product Name:4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester
Synonyms:tert-Butyl [[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-(TERT-BUTOXYCARBONYLAMINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER;4-(N-BOC-AMINOMETHYL)PHENYLBORONIC ACID PICOL ESTER;tert-Butyl N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate 96%;Tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]phenyl]boronic acid;Carbamic acid, N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-, 1,1-dimethylethyl ester;4-[(tert-Butoxycarbonylamino)methyl]phenylboronic acid pinacol ester, 97%,
CAS:330794-35-9
MF:C18H28BNO4
MW:333.23
EINECS:
Product Categories:Aryl;Boronic ester;Organoborons
Mol File:330794-35-9.mol
4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester Structure
4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester Chemical Properties
Boiling point 452.0±38.0 °C(Predicted)
density 1.06±0.1 g/cm3(Predicted)
storage temp. under inert gas (nitrogen or Argon) at 2-8°C
form solid
pka12.16±0.46(Predicted)
AppearanceOff-white to light yellow Solid
InChIInChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21)
InChIKeyCUDCEJRRWNIPDL-UHFFFAOYSA-N
SMILESC(OC(C)(C)C)(=O)NCC1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1
Safety Information
Hazard Codes Xn
Risk Statements 22
WGK Germany 3
HS Code 2931900090
Storage Class11 - Combustible Solids
MSDS Information
4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester Usage And Synthesis
Synthesis
TERT-BUTYL 4-BROMOBENZYLCARBAMATE

68819-84-1

Bis(pinacolato)diboron

73183-34-3

4-((N-BOC-AMINO)METHYL)PHENYLBORONIC ACID PINACOL ESTER

330794-35-9

1. Boc protection reaction: 4-bromobenzylamine (40.0 g, 217.0 mmol) was dissolved in THF (150 mL), di-tert-butyl dicarbonate (46.0 g, 217 mmol) was added, and the reaction was stirred at room temperature for 1 hour. After completion of the reaction, the mixture was concentrated in vacuum to give the crude product. The crude product was purified by silica gel column chromatography (eluent: 80:20 hexane/EtOAc) to afford the Boc-protected amine (63.0 g, 95% yield) as a white solid. 2. Borylation reaction: Boc-protected aryl bromide (30.0 g, 98.0 mmol) was dissolved in DMSO (100 mL), and bis(pinacolato)diboron (30.0 g, 118 mmol), KOAc (30.0 g, 306 mmol), and PdCl2(dppf) (0.2 mmol) were added sequentially. The reaction mixture was heated to 85 °C and stirred for 12 hours. After completion of the reaction, it was diluted with EtOAc (250 mL) and washed sequentially with water (2 x 150 mL) and brine (100 mL). The organic layer was dried with anhydrous Na2SO4 and concentrated in vacuum to obtain the crude product. Purification by silica gel column chromatography (eluent: 80:20 hexane/EtOAc) afforded the target compound (31.0 g, 97% yield) as a white solid.ESI-MS (M+H)+: 334.

References[1] Patent: WO2015/89327, 2015, A1. Location in patent: Paragraph 0336
[2] Chemical Communications, 2013, vol. 49, # 30, p. 3110 - 3112
[3] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8666 - 8670
[4] Angew. Chem., 2013, vol. 125, # 33, p. 8828 - 8832,5
[5] Patent: US2007/179115, 2007, A1. Location in patent: Page/Page column 19
Tag:4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester(330794-35-9) Related Product Information
tert-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbonate tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenethylcarbamate 4-((N-Boc-amino)methyl)phenylboronic acid pinacol ester 4-(N-Boc-phenylaminomethyl)benzeneboronic acid pinacol ester 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 2-(1,1-dimethylethyl) 3-ethyl ester 4-(N-Boc-N-methyl-aminomethyl)-phenylboronic acid pinacol ester 4-((N-Boc-amino)methyl)phenylboronic acid tert-Butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate