ChemicalBook--->CAS DataBase List--->869557-43-7

869557-43-7

869557-43-7 Structure

869557-43-7 Structure
IdentificationMore
[Name]

2-Amino-3-bromo-5-fluoropyridine
[CAS]

869557-43-7
[Synonyms]

2-AMINO-3-BROMO-5-FLUOROPYRIDINE
2-AMINO-5-FLUORO-3-BROMO PYRIDINE
3-Bromo-5-fluoropyridin-2-amine
[Molecular Formula]

C5H4BrFN2
[MDL Number]

MFCD03092924
[Molecular Weight]

191
[MOL File]

869557-43-7.mol
Chemical PropertiesBack Directory
[Melting point ]

61-63°C
[Boiling point ]

63-65℃
[density ]

1.813±0.06 g/cm3(Predicted)
[storage temp. ]

Keep Cold
[form ]

powder to crystal
[pka]

1.86±0.49(Predicted)
[color ]

White to Almost white
[InChI]

1S/C5H4BrFN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9)
[InChIKey]

KXSQMCRVUAALNE-UHFFFAOYSA-N
[SMILES]

Nc1ncc(F)cc1Br
[CAS DataBase Reference]

869557-43-7(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

22-37/38-41
[Safety Statements ]

26-39
[WGK Germany ]

3
[HS Code ]

29333990
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Dam. 1
Skin Irrit. 2
STOT SE 3
Hazard InformationBack Directory
[Uses]

2-Amino-3-bromo-5-fluoropyridine is a reactant used in the synthesis of cyano heteroaryl bromides.
[Synthesis]

2-Amino-5-fluoropyridine

21717-96-4

2-Amino-3-bromo-5-fluoropyridine

869557-43-7

The general procedure for the synthesis of 2-amino-3-bromo-5-fluoropyridine from 2-amino-5-fluoropyridine is as follows: Method C: Bromination reaction using sulfuric acid (H2SO4). This was done as follows: a solution of 93% sulfuric acid (12.5 kg, 119 mol) in water (26 L) was added to a 50 L reactor, followed by 2-amino-5-fluoropyridine (6.5 kg, 58 mol). The reaction temperature was adjusted to 30 °C and then bromine (10 kg, 63 mol) was added in 10 portions over 3 hours. The reaction mixture was stirred at 45 °C for 18 hours, followed by continued stirring at 50 °C for 5 hours. Upon completion of the reaction, the mixture was cooled to 15 °C and transferred to a 400 L reactor for post-processing. The products of the four reactions (4 x 6.5 kg) were combined and the reaction was quenched with a mixture of 50% sodium hydroxide (110 kg, 1375 mol) and sodium thiosulfate (1.8 kg, 11.4 mol) in water (100 L) at 50 °C, the quenching process lasted for 1-3 hours. The temperature was adjusted to 32 °C, the slurry was filtered and washed with water (80 L) to give a water-wet crude product (62 kg). The same operation was carried out for the second round of three reactions (3 x 6.5 kg of feedstock) to give a water-wet crude product (41 kg). The crude product (103 kg) was dissolved (partially insoluble) in toluene (280 kg) at 25-30 °C. After addition of brine (20 kg), phase separation could not be achieved due to the presence of solids. The mixture was filtered through a diatomaceous earth pad, washed with toluene and layered. The organic phase was concentrated to 347 L to remove residual water by azeotropy and used in the subsequent preparation of compound 3a. The product concentration was determined by aliquoting to be 181 g/L in a yield of 62.8 kg. An additional 600 g of product was obtained by extraction of the water/brine layer by ethyl acetate (10 L) and separated, which was treated by filtration through a pad of magnesium salts, evaporation, and hexane grinding. The overall yield was 82%.

[References]

[1] Patent: WO2015/73481, 2015, A1. Location in patent: Paragraph 0259-0260
[2] Patent: WO2016/183116, 2016, A1. Location in patent: Paragraph 0251; 0252; 0253
[3] Patent: WO2017/97234, 2017, A1. Location in patent: Paragraph 00405
[4] Patent: WO2011/143366, 2011, A1. Location in patent: Page/Page column 75
[5] Patent: WO2011/143365, 2011, A1. Location in patent: Page/Page column 154
Spectrum DetailBack Directory
[Spectrum Detail]

2-Amino-3-bromo-5-fluoropyridine(869557-43-7)1HNMR
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