ChemicalBook--->CAS DataBase List--->114525-81-4

114525-81-4

114525-81-4 Structure

114525-81-4 Structure
IdentificationBack Directory
[Name]

(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
[CAS]

114525-81-4
[Synonyms]

(R)-BOC-3-CARBOXYTHIOMORPHOLINE
(R)-N-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
R-ThioMorpholine-3,4-dicarboxylic acid 4-tert-butyl ester
(R)-4-(TERT-BUTOXYCARBONYL)-THIOMORPHOLINE-3-CARBOXYLIC ACID
3,4-Thiomorpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester, (3R)-
[Molecular Formula]

C10H17NO4S
[MDL Number]

MFCD04114906
[MOL File]

114525-81-4.mol
[Molecular Weight]

247.31
Chemical PropertiesBack Directory
[Boiling point ]

398.6±42.0 °C(Predicted)
[density ]

1.259±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Inert atmosphere,Room temperature
[pka]

3.53±0.20(Predicted)
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[HS Code ]

29334900
Spectrum DetailBack Directory
[Spectrum Detail]

(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID(114525-81-4)1HNMR
Hazard InformationBack Directory
[Synthesis]

Di-tert-butyl dicarbonate

24424-99-5

(3R)-THIOMORPHOLINECARBOXYLIC ACID

65527-54-0

(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID

114525-81-4

GENERAL STEPS: To a 1000 mL round bottom flask was added (3R)-thiomorpholine-3-carboxylic acid hydrochloride (10.0 g, 0.054 mol), di-tert-butyl dicarbonate (13.0 g, 0.060 mol), sodium bicarbonate (45.0 g, 0.536 mol), and methanol (500 mL). The mixture was stirred at room temperature for 24 hours. Upon completion of the reaction, methanol was removed by distillation under reduced pressure. The residue was dissolved in water and washed three times with ether. Subsequently, the pH of the aqueous phase was adjusted to 2 with saturated potassium bisulfate solution and extracted with dichloromethane three times. The organic phases were combined, washed 3 times with saturated sodium chloride solution, dried over anhydrous sodium sulfate and concentrated. The crude product was purified by silica gel column chromatography (eluent: petroleum ether/ethyl acetate/acetic acid) to afford 8.63 g of white solid product in 64.6% yield. The structure of the product was confirmed by 1H-NMR (400 MHz, CDCl3) and EI-MS: 1H-NMR δ 5.33 (1H, d, J = 90.4 Hz), 4.39 (1H, br m), 3.30 (2H, br m), 2.95 (1H, m), 2.71 (1H, m), 2.53 (1H, m), 1.53 (9H, s) ; EI-MS m/z: 247.1 [M]+.

[References]

[1] Patent: EP2805947, 2014, A1. Location in patent: Paragraph 0076-0077
[2] Patent: US5679674, 1997, A
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