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Chemical Structure| 3125-66-4 Chemical Structure| 3125-66-4

Structure of 3125-66-4

Chemical Structure| 3125-66-4

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Product Details of [ 3125-66-4 ]

CAS No. :3125-66-4
Formula : C9H7NO2S
M.W : 193.22
SMILES Code : O=C(C1=CC(N=C=S)=CC=C1)OC
MDL No. :MFCD00041080

Safety of [ 3125-66-4 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H312-H314-H331
Precautionary Statements:P260-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P311-P312-P321-P322-P330-P363-P403+P233-P405-P501
Class:8(6.1)
UN#:2922
Packing Group:

Application In Synthesis of [ 3125-66-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3125-66-4 ]

[ 3125-66-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 13754-19-3 ]
  • [ 3125-66-4 ]
  • methyl 3-(9H-purin-8-ylamino)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
18% A solution of methyl 3-isothiocyanatobenzoate (170 mg, 0.88 mmol) in THF (2 mL) was added dropwise to a solution of <strong>[13754-19-3]pyrimidine-4,5-diamine</strong> (100 mg, 0.91 mmol) in THF (8 mL), and the resulting solution stirred overnight at 65 C in an oil bath. DIC (0.43 mL, 2.72 mmol) was then dropwise, and the resulting solution was stirred for 5 h at 65 C in an oil bath. The reaction mixture was cooled to room temperature and then diluted with 25 mL of water. The mixture was extracted with 3x20 of ethyl acetate, and the combined organic phases were washed with 1x10 mL of brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified via preparative thin layer chromatography (eluting with methanol /dichloromethane (1 : 10)) to afford methyl 3-(9H-purin-8-ylamino)benzoate (43 mg, 18%) as a light yellow solid. MS: (ESI, m/z): 270 [M+H]+.
  • 2
  • [ 3125-66-4 ]
  • [ 220185-63-7 ]
  • methyl 3-(5,6-dichlorobenzo[d]thiazol-2-ylamino)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With tetrabutylammomium bromide; copper(I) bromide; In dimethyl sulfoxide; at 40℃; A solution of <strong>[220185-63-7]4,5-dichloro-2-iodoaniline</strong> (288 mg, 1 mmol), methyl 3- isothiocyanatobenzoate (193 mg, 1 mmol), copper(I) bromide (14.2 mg, 0.1 mmol), and TBAB (322 mg, 1 mmol) in DMSO (7 mL) stirred overnight at 40 C. The reaction was cooled to room temperature and then poured into of 30 mL of ice/water. The resulting solution was extracted with 2x50 mL of ethyl acetate, and the combined organic phases were washed with 20 mL of brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified via column chromatography with silica gel (eluting with ethyl acetate/petroleum ether (1 :3)) to give methyl 3-(5,6-dichlorobenzo[d]thiazol-2-ylamino)benzoate (238 mg, 67%) as an off-white solid. MS: (ESI, m/z): 353[M+H]+.
  • 3
  • [ 3125-66-4 ]
  • [ 220185-63-7 ]
  • 3-(5,6-dichlorobenzo[d]thiazol-2-ylamino)-N-hydroxybenzamide 2,2,2-trifluoroacetate [ No CAS ]
 

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