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846548-44-5

846548-44-5 Structure

846548-44-5 Structure
IdentificationBack Directory
[Name]

2,6-Dimethyl-pyridine-4-boronic acid
[CAS]

846548-44-5
[Synonyms]

(2,6-Dimethylpyridin-4-yl)
2,6-Dimethyl-pyridine-4-boronic acid
6-diMethylpyridin-4-yl-4-boronic acid
(2,6-DiMethylpyridin-4-yl)boronic acid
2,6-diMethylpyridin-4-yl-4-boronic acid
B-(2,6-dimethyl-4-pyridinyl)-Boronic acid
Boronic acid, B-(2,6-dimethyl-4-pyridinyl)-
[EINECS(EC#)]

200-528-9
[Molecular Formula]

C7H10BNO2
[MDL Number]

MFCD11042425
[MOL File]

846548-44-5.mol
[Molecular Weight]

150.97
Chemical PropertiesBack Directory
[Boiling point ]

316.9±52.0 °C(Predicted)
[density ]

1.14±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Store in freezer, under -20°C
[pka]

7.72±0.11(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C7H10BNO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4,10-11H,1-2H3
[InChIKey]

ALGDKINLACWIRM-UHFFFAOYSA-N
[SMILES]

B(C1C=C(C)N=C(C)C=1)(O)O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H335-H319
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
[HS Code ]

2933399990
Hazard InformationBack Directory
[Uses]

2,6-Dimethyl-4-pyridylboronic Acid is used to synthesize isothiazolopyridones with antibacterial activity.
[Synthesis]

4-Bromo-2,6-dimethylpyridine

5093-70-9

Triisopropyl borate

5419-55-6

2,6-Dimethyl-pyridine-4-boronic acid

846548-44-5

The general procedure for the synthesis of 2,6-dimethyl-pyridine-4-boronic acid from 4-bromo-2,6-dimethylpyridine and triisopropyl borate was as follows: in a dry reaction flask, 4-bromo-2,6-dimethylpyridine (100 mg, 0.54 mmol) and triisopropyl borate (149 μL, 0.65 mmol) were dissolved in anhydrous THF (5 mL). The reaction system was cooled to -78 °C under nitrogen protection, followed by the slow dropwise addition of a hexane solution of 2.5 M n-BuLi (0.26 mL, 0.65 mmol). After the dropwise addition, the reaction was kept at -78 °C for 30 min. Subsequently, the reaction mixture was slowly warmed to room temperature and stirring was continued for 1 hour. After completion of the reaction, 1 N HCl (5 mL) was added to the reaction system and stirred for 30 min at room temperature. Next, the reaction solution was adjusted to alkaline (pH ~9) with 1 N NaOH and then extracted with EtOAc (3 × 10 mL). The organic phases were combined, dried with anhydrous Na2SO4, filtered and concentrated under reduced pressure to afford 2,6-dimethyl-pyridine-4-boronic acid (30.0 mg, 0.20 mmol, 37% yield) as a white solid.

[References]

[1] Patent: WO2016/196644, 2016, A1. Location in patent: Paragraph 243; 244
[2] Patent: WO2018/102452, 2018, A2. Location in patent: Paragraph 227; 228
Spectrum DetailBack Directory
[Spectrum Detail]

2,6-Dimethyl-pyridine-4-boronic acid(846548-44-5)1HNMR
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