[ CAS No. 3951-95-9 ]

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2D
Chemical Structure| 3951-95-9
Chemical Structure| 3951-95-9
Structure of 3951-95-9

Quality Control of [ 3951-95-9 ]

Purity: {[proInfo.showProBatch.pb_purity]}

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Product Details of [ 3951-95-9 ]

CAS No. :3951-95-9MDL No. :MFCD08437036
Formula :C9H6BrNOBoiling Point :408°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :224.05Pubchem ID :319772
Synonyms :

Computed Properties of [ 3951-95-9 ]

TPSA : 29.1 H-Bond Acceptor Count : 1
XLogP3 : 1.7 H-Bond Donor Count : 1
SP3 : 0.00 Rotatable Bond Count : 0

Safety of [ 3951-95-9 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305 P351 P338UN#:N/A
Hazard Statements:H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3951-95-9 ]

  • Upstream synthesis route of [ 3951-95-9 ]

[ 3951-95-9 ] Synthesis Path-Upstream   1~4

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YieldReaction ConditionsOperation in experiment
68% With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 2.00 h; Intermediate 6 4-bromoisoquinolin-1(2H)-one [0497] [0498] To a solution of isoquinolin-1(2H)-one (105 mg, 0.723 mmol) in DMF (2 mL), was added NBS (142 mg, 0.796 mmol). The mixture was stirred at rt for 2 h, then was concentrated. The crude product was purified via preparative HPLC to afford 110 mg (68percent) of Intermediate 6. [0499] 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).
Reference: [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
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Reference: [1] Patent: US6093731, 2000, A
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Reference: [1] Patent: EP1077945, 2003, B1
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Reference: [1] Chemistry Letters, 1983, p. 309 - 312
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