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173998-77-1

173998-77-1 Structure

173998-77-1 Structure
IdentificationBack Directory
[Name]

Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)
[CAS]

173998-77-1
[Synonyms]

2-methyl-N-Boc isothiourea
N-Boc-2-Methyl-Isothiourea
N-(tert-butyloxycarbonyl)-S-methylisothiourea
tert-butyl (Z)-(amino(methylthio)methylene)carbamate
Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester
Carbamic acid, N-[imino(methylthio)methyl]-, 1,1-dimethylethyl ester
Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)
[Molecular Formula]

C7H14N2O2S
[MOL File]

173998-77-1.mol
[Molecular Weight]

190.26
Chemical PropertiesBack Directory
[Melting point ]

77 °C
[density ]

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

2-8°C
[pka]

9.04±0.46(Predicted)
[Appearance]

White to off-white Solid
Spectrum DetailBack Directory
[Spectrum Detail]

Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)(173998-77-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Di-tert-butyl dicarbonate

24424-99-5

2-METHYL-2-THIOPSEUDOUREA,SULFATE

14527-26-5

Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)

173998-77-1

GENERAL STEPS: To a rapidly stirred suspension of S-methylisothiourea sulfate (60.8 g, 0.437 mol) in dichloromethane (600 mL) was slowly added 2 N sodium hydroxide solution (300 mL, 0.6 mol). The reaction mixture was cooled to 0 °C in an ice bath and a dichloromethane solution of di-tert-butyl dicarbonate (43.2 g, 0.198 mol) was slowly added dropwise over a period of 6 hours. After the dropwise addition, the reaction mixture was continued to be stirred at 0 °C for 20 min. Subsequently, the reaction mixture was diluted with dichloromethane (1 L) and the organic and aqueous phases were separated. The organic phase was washed sequentially with water (2 x 500 mL) and dried over anhydrous sodium sulfate. The desiccant was removed by filtration and the filtrate was concentrated under reduced pressure to afford the target product 1-N-Boc-2-methylisothiourea as a white solid (35.5 g, 0.187 mol, 94% yield as di-tert-butyl dicarbonate).

[References]

[1] Patent: US2007/232679, 2007, A1. Location in patent: Page/Page column 8-9
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