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4-Bromo-1(2H)-isoquinolone

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4-Bromo-1(2H)-isoquinolone manufacturers
4-Bromo-1(2H)-isoquinolone Basic information
Product Name:4-Bromo-1(2H)-isoquinolone
Synonyms:4-BROMO-1-HYDROXYISOQUINOLINE;4-bromoisocarbostyril;4-Bromo-1(2H)-isoquinolinone;4-Bromoisoquinolin-1-ol, 4-Bromoisoquinolin-1(2H)-one;4-bromo-1,2-dihydroisoquinolin-1-one;1(2H)-Isoquinolinone, 4-bromo-;4-BROMO-1(2H)-ISOQUINOLONE ISO 9001：2015 REACH;4-Bromo-1(2H)-isoquinolone
CAS:3951-95-9
MF:C9H6BrNO
MW:224.05
EINECS:622-004-7
Product Categories:Building Blocks;Isoquinoline;organic building block
Mol File:3951-95-9.mol
4-Bromo-1(2H)-isoquinolone Structure
4-Bromo-1(2H)-isoquinolone Chemical Properties
Melting point 248-249 °C (decomp)(Solv: acetic acid (64-19-7); water (7732-18-5))
Boiling point 408.0±45.0 °C(Predicted)
density 1.666±0.06 g/cm3(Predicted)
storage temp. Sealed in dry,Room Temperature
form solid
pka11.91±0.40(Predicted)
AppearanceWhite to light brown Solid
InChI1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChIKeyZOPUFLIYIMVOGZ-UHFFFAOYSA-N
SMILESBrC1=CNC(=O)c2ccccc12
Safety Information
Hazard Codes Xi
Risk Statements 36
Safety Statements 26
WGK Germany 3
HS Code 2933499090
Storage Class11 - Combustible Solids
Hazard ClassificationsEye Irrit. 2
MSDS Information
4-Bromo-1(2H)-isoquinolone Usage And Synthesis
Synthesis
Isocarbostyril

491-30-5

4-BROMO-1(2H)-ISOQUINOLONE

3951-95-9

General procedure for the synthesis of 4-bromo-1(2H)-isoquinolinone from 1-hydroxyisoquinoline: N-bromosuccinimide (NBS, 142 mg, 0.796 mmol) was added to a solution of DMF (2 mL) containing isoquinolin-1(2H)-one (105 mg, 0.723 mmol). The reaction mixture was stirred at room temperature for 2 hours. After completion of the reaction, the mixture was concentrated to remove the solvent. The crude product was purified by preparative high performance liquid chromatography (HPLC) to afford the intermediate 6 4-bromoisoquinolin-1(2H)-one (110 mg, 68% yield). [C] MS (ESI) m/z: 223.9 (M + H)+. 1H NMR (500 MHz, DMSO-d6) δ 11.57 (br.s, 1H), 8.24 (dd, J = 8.0, 0.8 Hz, 1H), 7.88-7.83 (m, 1H), 7.79-7.75 (m, 1H), 7.61 (ddd, J = 8.0, 7.1, 1.1 Hz, 1H), 7.55 (s, 1H).

References[1] Journal of Medicinal Chemistry, 2014, vol. 57, # 4, p. 1299 - 1322
[2] Angewandte Chemie - International Edition, 2011, vol. 50, # 36, p. 8416 - 8419
[3] Synthetic Communications, 2007, vol. 37, # 23, p. 4199 - 4208
[4] Patent: US2014/206686, 2014, A1. Location in patent: Paragraph 0497-0499
[5] Patent: WO2016/69976, 2016, A1. Location in patent: Page/Page column 91
4-Bromo-1(2H)-isoquinolone Preparation Products And Raw materials
Raw materialsIsocarbostyril-->N-Bromosuccinimide-->N,N-Dimethylformamide
Preparation Products4-AMino-1,2-dihydroisoquinolin-1-one hydrochloride-->1-Chloroisoquinoline-4-carboxaldehyde
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