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128453-98-5

128453-98-5 Structure

128453-98-5 Structure
IdentificationBack Directory
[Name]

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

128453-98-5
[Synonyms]

BUTTPARK 147\06-74
N-Boc-3-thioMorpholinecarboxylic Acid
4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
THIOMORPHOLINE-3-CARBOXYLIC ACID, N-BOC PROTECTED
4-(TERT-BUTOXYCARBONYL)THIOMORPHOLINE-3-CARBOXYLIC ACID
THIOMORPHOLINE-3,4-DICARBOXYLIC ACID 4-TERT-BUTYL ESTER
(R)-4-(TERT-BUTOXYCARBONYL)-THIOMORPHOLINE-3-CARBOXYLIC ACID
(+/-)-THIOMORPHOLINE-3,4-DICARBOXYLIC ACID 4-TERT-BUTYL ESTER
3,4-Thiomorpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester
4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid, 4-(tert-Butoxycarbonyl)-3-carboxythiomorpholine
[Molecular Formula]

C10H17NO4S
[MDL Number]

MFCD04114906
[MOL File]

128453-98-5.mol
[Molecular Weight]

247.31
Chemical PropertiesBack Directory
[Melting point ]

145-146
[Boiling point ]

398.6±42.0 °C(Predicted)
[density ]

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

Sealed in dry,2-8°C
[pka]

3.53±0.20(Predicted)
[Appearance]

Off-white to brown Solid
[Optical Rotation]

-0.74°(C=1.0 g/100ml MEOH)
[InChI]

InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
[InChIKey]

CTDIKDIZNAGMFK-UHFFFAOYSA-N
[SMILES]

N1(C(OC(C)(C)C)=O)CCSCC1C(O)=O
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P271-P280
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

22-36/37/38
[Safety Statements ]

26
[Hazard Note ]

Irritant
[HS Code ]

2934999090
Spectrum DetailBack Directory
[Spectrum Detail]

(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID(128453-98-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

1,4-Dioxane

123-91-1

Di-tert-butyl dicarbonate

24424-99-5

Thiomorpholine-3-carboxylic acid

20960-92-3

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

128453-98-5

The general procedure for the synthesis of N-Boc-3-thiomorpholinecarboxylic acid from 1,4-dioxane, di-tert-butyl dicarbonate and 3-thiomorpholinecarboxylic acid is as follows: (a) Synthesis of 4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid: triethylamine (23.6 mL) was slowly added to a solution of DL-thiomorpholine-3-carboxylic acid (5 g) dissolved in 40 mL of a solvent mixture of 1,4-dioxane and water (1:1, v/v) at 0 °C. Subsequently, di-tert-butyl dicarbonate (8.16 g) was added and the reaction mixture was stirred at 0 °C for 30 min and then continued for 3 h at room temperature. After completion of the reaction, the solvent was removed by evaporation under reduced pressure and the residue was dissolved in 100 mL of ethyl acetate. The pH of the reaction solution was adjusted to 4 with saturated citric acid solution and then extracted with ethyl acetate. The organic layers were combined, dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was recrystallized by hexane/ethyl acetate mixed solvent to give 4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid (6.0 g, 71% yield).

[References]

[1] Patent: US5021413, 1991, A
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