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882670-69-1

882670-69-1 Structure

882670-69-1 Structure
IdentificationBack Directory
[Name]

5-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER
[CAS]

882670-69-1
[Synonyms]

5-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER
5-Amino-2-methylphenylboronic acid pinacol ester 97%
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anil...
4,4,5,5-TetraMethyl-2-(5-aMino-2-Methylphenyl)-1,3,2-dioxaborolane
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine
4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylamine
Benzenamine, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3-Hydroxy-2,3-dimethylbutan-2-yl hydrogen 5-amino-2-methylphenylboronate
5-Amino-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzenamine
[Molecular Formula]

C13H20BNO2
[MDL Number]

MFCD05663859
[MOL File]

882670-69-1.mol
[Molecular Weight]

233.11
Chemical PropertiesBack Directory
[Melting point ]

82-86°C
[Boiling point ]

366.2±35.0 °C(Predicted)
[density ]

1.03
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[form ]

solid
[pka]

5.01±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C13H20BNO2/c1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
[InChIKey]

HPNBWHDRLCVZFV-UHFFFAOYSA-N
[SMILES]

C1(N)=CC=C(C)C(B2OC(C)(C)C(C)(C)O2)=C1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38-38-36
[Safety Statements ]

26-36/37/39
[WGK Germany ]

2
[HS Code ]

2931900090
Spectrum DetailBack Directory
[Spectrum Detail]

5-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER(882670-69-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

3-IODO-4-METHYLANILINE

35944-64-0

Bis(pinacolato)diboron

73183-34-3

5-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER

882670-69-1

Using 3-iodo-4-methylaniline (1.97 g, 8.45 mmol) and pinacol ester of bis(diphenylphosphino)borate (2.32 g, 9.13 mmol) as raw materials, pinacol ester of bis(boronic acid) was dissolved in DMSO (23 mL) under the protection of argon gas, and potassium acetate (2.87 g, 29.2 mmol) and [1,1'-bis(diphenylphosphino)ferrocene]palladium dichloride were added sequentially ( 345 mg, 0.423 mmol). The reaction mixture was stirred at 80 °C for 4 hours. After completion of the reaction, ethyl acetate and water were added to the mixture, the insoluble material was removed by filtration through diatomaceous earth and the organic phase was extracted with ethyl acetate. The organic layer was washed sequentially with water and brine and dried over anhydrous magnesium sulfate. The solvent was removed by concentration under reduced pressure and the residue was purified by silica gel column chromatography (eluent: ethyl acetate/hexane=6/1) to afford the target product 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (Compound A4, 1.36 g, 69% yield). The product was characterized by 1H NMR (300 MHz, CDCl3): δ 1.33 (s, 12H), 2.42 (s, 3H), 3.51 (br s, 2H), 6.68 (dd, J = 8.1,2.7Hz, 1H), 6.97 (d, J = 8.1Hz, 1H), 7.11 (d, J = 2.7Hz, 1H).

[References]

[1] Patent: EP2269993, 2011, A1. Location in patent: Page/Page column 52
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 19, p. 5671 - 5686
[3] Patent: US2010/197688, 2010, A1. Location in patent: Page/Page column 16
[4] Patent: WO2015/24905, 2015, A1. Location in patent: Paragraph 00216-00217; 00344-00346
[5] Patent: US2015/80391, 2015, A1. Location in patent: Paragraph 0439; 0440; 0441; 0655; 0656; 0657
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