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[ CAS No. 87240-07-1 ]

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2D
Chemical Structure| 87240-07-1
Chemical Structure| 87240-07-1
Structure of 87240-07-1 *Storage: {[proInfo.prStorage]}

Quality Control of [ 87240-07-1 ]

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SDS

Product Details of [ 87240-07-1 ]

CAS No. :87240-07-1MDL No. :MFCD04038858
Formula :C8H5BrN2O2Boiling Point :402.3°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :241.04Pubchem ID :3860326
Synonyms :

Computed Properties of [ 87240-07-1 ]

TPSA : 61.6 H-Bond Acceptor Count : 2
XLogP3 : 2.6 H-Bond Donor Count : 1
SP3 : 0.00 Rotatable Bond Count : 0

Safety of [ 87240-07-1 ]

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 [ 87240-07-1 ]

  • Upstream synthesis route of [ 87240-07-1 ]
  • Downstream synthetic route of [ 87240-07-1 ]

[ 87240-07-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 87240-06-0 ]
  • [ 87240-07-1 ]
YieldReaction ConditionsOperation in experiment
2.5 g With 2,3-dicyano-5,6-dichloro-p-benzoquinone In ethanol; isopropyl alcohol at 80℃; for 48.00 h; 7-Bromo-5-nitro-1H-indole (22B)
DDQ (5.6 g, 24.69 mmol) and isopropanol (2 mL) were added to a solution of Example 22A (3 g, 12.34 mmol) in ethanol (30 mL), and the mixture was stirred at 80° C. for 48 h.
The reaction mixture was concentrated under reduced pressure, and the residue was partitioned between ethyl acetate and water.
Separated organic layer was washed with water, dried over sodium sulphate, filtered and the filtrate was concentrated in vacuo.
The crude product was purified by flash chromatography using 20percent ethyl acetate in hexane to afford the title compound (2.5 g, 84percent) as a yellow solid. 1H NMR (300 MHz, DMSO-d6): δ 12.13 (bs, 1H), 8.62 (d, J=1.8 Hz, 1H), 8.18 (d, J=1.8 Hz, 1H), 7.67 (t, J=3.0 Hz, 1H), 6.89 (m, 1H). ESI-MS m/z=241 (M+H)+.
2.5 g With 2,3-dicyano-5,6-dichloro-p-benzoquinone In ethanol; isopropyl alcohol at 80℃; for 48.00 h; DDQ (5.6 g, 24.69 mmol) and isopropanol (2 mL) were added to a solution of Example 22A (3 g, 12.34 mmol) in ethanol (30 mL), and the mixture was stirred at 80 °C for 48 h. The reaction mixture was concentrated under reduced pressure, and the residue was partitioned between ethyl acetate and water. Separated organic layer was washed with water, dried over sodium sulfate, filtered and the filtrate was concentrated in vacuo. The crude product was purified by flash chromatography using 20percent ethyl acetate in hexanes to afford the title compound (2.5 g, 84percent) as a yellow solid. lU NMR (300 MHz, DMSO-i/6): δ 12.13 (bs, 1H), 8.62 (d, J= 1.8 Hz, 1H), 8.18 (d, J= 1.8 Hz, 1H), 7.67 (t, J= 3.0 Hz, 1H), 6.89 (m, 1H). ESI-MS m/z = 241 (M+H) +.
Reference: [1] Phytochemistry (Elsevier), 1982, vol. 21, # 12, p. 2879 - 2886
[2] Patent: US2014/148437, 2014, A1. Location in patent: Paragraph 0237; 0240-0241
[3] Patent: WO2014/81994, 2014, A1. Location in patent: Page/Page column 50
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  • [ 87240-07-1 ]
Reference: [1] Phytochemistry (Elsevier), 1982, vol. 21, # 12, p. 2879 - 2886
[2] Patent: US2014/148437, 2014, A1
[3] Patent: WO2014/81994, 2014, A1
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