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149682-75-7

149682-75-7 Structure

149682-75-7 Structure
IdentificationBack Directory
[Name]

2-Borono-1-pyrrolidinecarboxylicacid1-(1,1-dimethylethyl)ester
[CAS]

149682-75-7
[Synonyms]

1-N-BOC-pyrrolidin-2-boronicacid
1-N-Boc-Pyrrolidin-2-ylboronicaci
N-Boc-pyrrolidin-2-yl]boronic Acid
1-N-Boc-pyrrolidin-2-ylboronic acid
1-N-Boc-pyrrolidin-2-ylboronic acid, 95+%
1-(tert-butoxycarbonyl)pyrrolidin-2-yl-2-boronic
1-(Tert-butoxycarbonyl)pyrrolidin-2-ylboronic acid
1-(tert-butoxycarbonyl)pyrrolidin-2-yl-2-boronic acid
(+/-)-1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2-BORONIC ACID
(N-(1,1-diMethylethoxycarbonyl)pyrrolidin-2-yl)boronic acid
1-pyrrolidinecarboxylic acid 2-broMo-1-(1,1-diMethylethyl)ester
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
1-Pyrrolidinecarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester
2-Borono-1-pyrrolidinecarboxylic acid 1-(1,1-dimethylethyl) ester 97%
[Molecular Formula]

C9H18BNO4
[MDL Number]

MFCD02183523
[MOL File]

149682-75-7.mol
[Molecular Weight]

215.05
Chemical PropertiesBack Directory
[Boiling point ]

349.2±52.0 °C(Predicted)
[density ]

1.15±0.1 g/cm3(Predicted)
[storage temp. ]

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

Chloroform (Slightly, Heated), DMSO (Slightly)
[form ]

Solid
[pka]

9.94±0.20(Predicted)
[color ]

Yellow
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H319-H335-H302+H312+H332-H315
[Precautionary statements ]

P280-P305+P351+P338-P362+P364
[HS Code ]

2933998090
Hazard InformationBack Directory
[Chemical Properties]

White Solid
[Uses]

2-Borono-1-pyrrolidinecarboxylicacid1-(1,1-dimethylethyl)ester is used as a boc-protected cyclic amine so as to used in the preparation of heterocyclic boronic acid compounds.
[Synthesis]

Trimethyl borate

121-43-7

2-Borono-1-pyrrolidinecarboxylicacid1-(1,1-dimethylethyl)ester

149682-75-7

N-Boc-pyrrolidine (20 g, 117 mmol, 1 eq.) and anhydrous THF (60 mL) were added to a pre-flame-dried round-bottomed flask equipped with a magnetic stirrer under nitrogen protection. The resulting clarified colorless solution was cooled to -78 °C, followed by the slow addition of s-BuLi solution (100 mL of 1.4 M cyclohexane solution, 140 mmol) over 30 min. The light orange solution was kept stirred at -78 °C for 3 h. B(OMe)3 (39 mL, 350 mmol) was then added. The cooling bath was removed and the clear colorless solution was allowed to warm slowly to 0 °C. Upon reaching 0 °C, the reaction was quenched with a small amount of water (~2 mL) and allowed to gradually warm to room temperature, followed by extraction with 2N NaOH (250 mL) and backwashing with EtOAc (150 mL). The aqueous phase was acidified to pH 3 with 2N HCl and extracted with EtOAc (3 x 120 mL). The organic phases were combined, dried over Na2SO4, and concentrated to give free boric acid (22.08 g, 103 mmol) as a viscous white solid in 88% yield. Without further purification, boric acid was dissolved in tert-butyl methyl ether (150 mL) and (+)-pyridinediol (17.5 g, 103 mmol) was added with continuous stirring at room temperature. after 18 h, the ether was removed by evaporation, and (+)-diethanolboronate was purified by column chromatography (silica gel, 1:3 hexanes/EtOAc) to give a clarified thick oily substance (26.84 g 76.8 mmol, 76% yield, Rf=0.6, observed by 12 and/or PMA staining using a 2:1 hexane/ethyl acetate eluent). The oil was dissolved in anhydrous ether, cooled to 0 °C in an ice bath and passed through dry HCl gas with continuous stirring for 10 min to remove the Boc protecting groups.After 2 h, a white precipitate was formed in the flask, and the ether and excess HCl were removed in vacuo to give the racemic HCl salt as a white solid. The HCl salt was dissolved in a minimal amount of dichloromethane (250 mL), gently heated to promote dissolution, followed by continuous stirring for 8 h to form a fluffy white precipitate (collected by vacuum filtration). After filtration and drying, the precipitate was dissolved in a very small amount of 2-propanol (about 200 mL) and gently heated until homogeneous. The alcohol solution was stirred overnight and the resulting white precipitate was collected by vacuum filtration to give isomerically pure 1 as a white solid (7.0 g, 27 mmol, 23% yield).1H NMR (400 MHz, D2O) δ 4.28 (d, J=8.0 Hz, 1H), 3.06 (m, 3H), 2.18 (m, 1H), 1.96 (m, 2H), 1.96 (m, 2H) 1.78 (m, 3H), 1.62 (m, 2H), 1.21 (s, 3H), 1.05 (m, 5H), 0.84 (d, J=12Hz, 2H), 0.71 (s, 2H), 0.62 (s, 3H).

[References]

[1] Patent: WO2005/47297, 2005, A1. Location in patent: Page/Page column 114-115
[2] Patent: US2006/276435, 2006, A1. Location in patent: Page/Page column 25
Spectrum DetailBack Directory
[Spectrum Detail]

2-Borono-1-pyrrolidinecarboxylicacid1-(1,1-dimethylethyl)ester(149682-75-7)1HNMR
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