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161833-42-7

161833-42-7 Structure

161833-42-7 Structure
IdentificationBack Directory
[Name]

3-AMino-4-broMo-thiophene-2-carboxylicacidMethylester
[CAS]

161833-42-7
[Synonyms]

3-AMino-4-broMo-thiophene-2-carboxylicacidMethylester
3-Amino-4-bromo-2-thiophenecarboxylic acid methyl ester
2-Thiophenecarboxylic acid, 3-amino-4-bromo-, methyl ester
[Molecular Formula]

C6H6BrNO2S
[MDL Number]

MFCD09038329
[MOL File]

161833-42-7.mol
[Molecular Weight]

236.09
Chemical PropertiesBack Directory
[Boiling point ]

333.6±37.0 °C(Predicted)
[density ]

1.745±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C(protect from light)
[pka]

-0.20±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C6H6BrNO2S/c1-10-6(9)5-4(8)3(7)2-11-5/h2H,8H2,1H3
[InChIKey]

LWSWLXPUUCBUPI-UHFFFAOYSA-N
[SMILES]

C1(C(OC)=O)SC=C(Br)C=1N
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H319-H315-H335
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Spectrum DetailBack Directory
[Spectrum Detail]

3-AMino-4-broMo-thiophene-2-carboxylicacidMethylester(161833-42-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 3-amino-2-thiophenecarboxylate

22288-78-4

3-AMino-4-broMo-thiophene-2-carboxylicacidMethylester

161833-42-7

Example 2: Synthesis of 3-[(dimethylamino)diazenyl]-4-bromothiophene-2-carboxamide (Compound 2) Step a: Synthesis of methyl 3-amino-4-bromothiophene-2-carboxylate To a solution of methyl 3-aminothiophene-2-carboxylate (1 g, 6.36 mmol) in acetic acid (10 mL), a solution of bromine (0.32 mL, 6.36 mmol) in acetic acid (1 mL) was slowly added, and the addition process lasted for 5 min, and the reaction was carried out at room temperature. After addition, the reaction mixture was stirred at the same temperature for 16 hours. After completion of the reaction, the mixture was poured into ice-cold water and extracted with chloroform (3 x 100 mL). The organic layers were combined, washed sequentially with water and brine and dried over anhydrous sodium sulfate. The desiccant was removed by filtration and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography with the eluent petroleum ether-ethyl acetate (95:5, v/v) to afford the target product methyl 3-amino-4-bromothiophene-2-carboxylate as a light yellow solid (0.5 g, 33% yield) with a melting point of 58-60°C. The residue was extracted with water and sodium sulfate. 1H NMR (400 MHz, CDCl3): δ 7.29 (s, 1H), 5.63 (br s, 2H), 3.85 (s, 3H).

[References]

[1] Bulletin of the Korean Chemical Society, 2016, vol. 37, # 9, p. 1406 - 1414
[2] Patent: WO2010/29577, 2010, A2. Location in patent: Page/Page column 28-29
[3] Patent: US2010/68178, 2010, A1. Location in patent: Page/Page column 12
[4] Patent: CN106167497, 2016, A. Location in patent: Paragraph 0162; 0163; 0164
[5] Patent: EP2708540, 2014, A1. Location in patent: Paragraph 0137
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