ChemicalBook--->CAS DataBase List--->944804-88-0

944804-88-0

944804-88-0 Structure

944804-88-0 Structure
IdentificationBack Directory
[Name]

Carbamic acid, N-(4-bromo-2-thiazolyl)-, 1,1-dimethylethyl ester
[CAS]

944804-88-0
[Synonyms]

4-Bromo-2-(N-Boc)thiazole
2-(Boc-amino)-4-bromothiazole
tert-Butyl 4-bromothiazol-2-ylcarbamate
tert-Butyl N-(4-bromothiazol-2-yl)carbamate
Tert-butyl N-(4-broMo-1,3-thiazol-2-yl)carbaMate
(4-Bromo-thiazol-2-yl)-carbamic acid tert-butyl ester
Carbamic acid, N-(4-bromo-2-thiazolyl)-, 1,1-dimethylethyl ester
[Molecular Formula]

C8H11BrN2O2S
[MDL Number]

MFCD11111844
[MOL File]

944804-88-0.mol
[Molecular Weight]

279.15
Chemical PropertiesBack Directory
[density ]

1.574±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

4.58±0.70(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-5(9)4-14-6/h4H,1-3H3,(H,10,11,12)
[InChIKey]

OVRIFGLINJVMLO-UHFFFAOYSA-N
[SMILES]

C(OC(C)(C)C)(=O)NC1=NC(Br)=CS1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319
[Precautionary statements ]

P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Hazard InformationBack Directory
[Synthesis]

N-Boc-2-amino-5-bromothiazole

405939-39-1

Carbamic  acid,  N-(4-bromo-2-thiazolyl)-,  1,1-dimethylethyl  ester

944804-88-0

General procedure for the synthesis of tert-butyl 4-bromothiazole-2-methylamine from N-BOC-2-amino-5-bromothiazole: diisopropylamine (2.3 mL, 16 mmol) was dissolved in 30 mL of THF at 0 °C. To this solution, 2.5 M hexane solution of butyl lithium (6.4 mL, 16 mmol) was slowly added and the reaction mixture was stirred at the same temperature for 20 min. Subsequently, tert-butyl 5-bromothiazol-2-ylcarbamate (1.5 g, 5.4 mmol) was dissolved in 8 mL of THF and slowly added dropwise to the reaction system. After 15 minutes of reaction, the reaction was quenched by the addition of about 2 mL of water and the mixture was gradually warmed to room temperature with continued stirring for 12 hours. Upon completion of the reaction, the reaction mixture was diluted with 30 mL of 1/2 saturated aqueous NH4Cl and transferred to a dispensing funnel. It was extracted twice with 5 mL EtOAc, and the organic phases were combined, washed with brine and dried over MgSO4. After filtration, the organic phase was concentrated under reduced pressure to give tert-butyl 4-bromothiazol-2-ylcarbamate (1.5 g, 100% yield) as a brown solid.

[References]

[1] Patent: US2007/173506, 2007, A1. Location in patent: Page/Page column 61; 62
[2] Patent: WO2010/83246, 2010, A1. Location in patent: Page/Page column 123
[3] Patent: US2009/36467, 2009, A1. Location in patent: Page/Page column 64; 72; 73
[4] Patent: US2012/108591, 2012, A1. Location in patent: Page/Page column 29
[5] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 896 - 916
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