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405939-39-1

405939-39-1 Structure

405939-39-1 Structure
IdentificationBack Directory
[Name]

N-BOC-2-AMINO-5-BROMOTHIAZOLE
[CAS]

405939-39-1
[Synonyms]

N-BOC-2-AMINO-5-BROMOTHIAZOLE
2-(Boc-aMino)-5-broMothiazole
N-Boc-2-Amino-5-bromothiazole95%
TERT-BUTYL 5-BROMOTHIAZOL-2-YLCARBAMATE
tert-butyl N-(5-bromothiazol-2-yl)carbamate
TERT-BUTYL (5-BROMO-1,3-THIAZOL-2-YL)CARBAMATE
tert-butyl N-(5-broMo-1,3-thiazol-2-yl)carbaMate
(5-BroMo-thiazol-2-yl)-carbaMic acid tert-butyl ester
2-amino-5-bromo-2H-thiazole-3-carboxylic acid tert-butyl ester
Carbamic acid, N-(5-bromo-2-thiazolyl)-, 1,1-dimethylethyl ester
[Molecular Formula]

C8H11BrN2O2S
[MDL Number]

MFCD07368614
[MOL File]

405939-39-1.mol
[Molecular Weight]

279.15
Chemical PropertiesBack Directory
[Melting point ]

149 °C
[density ]

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

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

Solid
[pka]

4.58±0.70(Predicted)
[Appearance]

Off-white to yellow Solid
[Water Solubility ]

Slightly soluble in water.
[InChI]

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

OIBKBVFFZYCBAQ-UHFFFAOYSA-N
[SMILES]

C(OC(C)(C)C)(=O)NC1=NC=C(Br)S1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[Hazard Codes ]

Xn
[Risk Statements ]

22
[HS Code ]

2933399990
Hazard InformationBack Directory
[Uses]

N-Boc-2-amino-5-bromothiazole is used as pharmaceutical intermediate.
[Synthesis]

Di-tert-butyl dicarbonate

24424-99-5

2-Amino-5-bromothiazole monohydrobromide

61296-22-8

N-Boc-2-amino-5-bromothiazole

405939-39-1

General procedure for the synthesis of N-BOC-2-amino-5-bromothiazole from di-tert-butyl dicarbonate and 2-amino-5-bromothiazole hydrobromide: di-tert-butyl dicarbonate [(Boc)2O, 100.7 g, 0.461 mol, 1.2 eq.] was added to 900 mL of THF and 135 mL of pyridine (DMAP, 1.18 g, 9.7 mmol, 0.025 eq.) containing 2-amino-5-bromothiazole monohydrobromide (100 g, 0.385 mol, 1.0 eq.) and 4-(dimethylamino)pyridine (DMAP, 1.18 g, 9.7 mmol, 0.025 eq.) in a mixture of 900 mL THF and 135 mL Et3N. The reaction mixture was cooled to 0 °C using an ice bath. Subsequently, the reaction mixture was stirred at room temperature overnight, followed by vacuum concentration. The residue was stirred in EtOAc/heptane (1:10, 250 mL) at room temperature overnight and then filtered. The filtrate was washed with brine, dried, filtered, and concentrated in vacuo to afford the intermediate N-BOC-2-amino-5-bromothiazole as a yellow solid (91% yield).

[References]

[1] Synthesis, 2010, # 7, p. 1091 - 1096
[2] Patent: WO2018/112136, 2018, A1. Location in patent: Paragraph 00261
[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] Patent: WO2015/25172, 2015, A1. Location in patent: Page/Page column 118; 119
Spectrum DetailBack Directory
[Spectrum Detail]

N-Boc-2-amino-5-bromothiazole(405939-39-1)1HNMR
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