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[ CAS No. 22514-58-5 ]

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2D
Chemical Structure| 22514-58-5
Chemical Structure| 22514-58-5
Structure of 22514-58-5 *Storage: {[proInfo.prStorage]}

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SDS

Product Details of [ 22514-58-5 ]

CAS No. :22514-58-5MDL No. :MFCD09266217
Formula : C8H4BrNO2S Boiling Point : -
Linear Structure Formula :-InChI Key :ICKXPLAJDFRFME-UHFFFAOYSA-N
M.W :258.09Pubchem ID :45789628
Synonyms :

Computed Properties of [ 22514-58-5 ]

TPSA : 78.4 H-Bond Acceptor Count : 4
XLogP3 : - H-Bond Donor Count : 1
SP3 : 0.00 Rotatable Bond Count : 1

Safety of [ 22514-58-5 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22514-58-5 ]

  • Upstream synthesis route of [ 22514-58-5 ]
  • Downstream synthetic route of [ 22514-58-5 ]

[ 22514-58-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 66947-92-0 ]
  • [ 22514-58-5 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: With lithium hydroxide; water In tetrahydrofuran at 0 - 20℃;
Stage #2: With hydrogenchloride; water In tetrahydrofuran
2-Bromo-benzothiazole-6-carboxylic acid; [00105] To a solution of 2-bromo-benzothiazole-6-carboxylic acid methyl ester (1.256 g, 4.39 mmol) in THF (60 mL) and H2O (20 mL) is added lithium hydroxide monohydrate (920 mg, 21.9 mmol) at 0 0C. The mixture is stirred at rt overnight. The mixture is treated with IN HCl solution to adjust pH to 2 and extracted with ethyl acetate. The organic phase is washed with brine. The solvent is removed in vacuo and the crude product is used for next step without further purification. MS(ESI) m/z: 257.9 (M+l) +.
Reference: [1] Patent: WO2008/124393, 2008, A1. Location in patent: Page/Page column 33-34
  • 2
  • [ 1024583-33-2 ]
  • [ 22514-58-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 7, p. 2324 - 2328
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