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Chemical Structure| 58379-80-9 Chemical Structure| 58379-80-9

Structure of 58379-80-9

Chemical Structure| 58379-80-9

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Product Details of [ 58379-80-9 ]

CAS No. :58379-80-9
Formula : C10H11NO2S
M.W : 209.26
SMILES Code : CC([S](=O)(=O)C1=CC=C(C)C=C1)[N+]#[C-]
MDL No. :MFCD05664017
InChI Key :NGOUPILQFWOEET-UHFFFAOYSA-N
Pubchem ID :11052885

Safety of [ 58379-80-9 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301+H311+H331-H315-H319
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P332+P313-P362-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Class:6.1
UN#:2811
Packing Group:

Application In Synthesis of [ 58379-80-9 ]

* 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 [ 58379-80-9 ]

[ 58379-80-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 83279-38-3 ]
  • [ 58379-80-9 ]
  • [ 1146695-92-2 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In methanol; for 2h;Heating / reflux; A mixture of Example 45A (2.84 g, 13.6 mmol), 1-(1-isocyanoethylsulfonyl)-4-methylbenzene (2.85 g, 13.6 mmol), and K2CO3 (2.26 g, 16.3 mmol) in MeOH (70 mL) was heated to reflux. After 2 hr the reaction mixture was cooled to ambient temperature, and the volatiles were evaporated at reduced pressure. The residue was partitioned between Et2O and H2O. The separated aqueous layer was extracted with Et2O, and the combined organic phase was washed with brine, dried (Na2SO4), filtered, and concentrated in vacuo. Flash chromatography (Analogix.(R). Intelliflash 280; 10percent to 30percent EtOAc/hexanes eluant; SF40-150 g column) yielded 3.04 g (85percent) of the title compound as a white solid. 1H NMR (300 MHz, DMSO-d6) delta 8.48 (s, 1H), 7.96 (d, J=8.4, 1H), 7.87 (s, 1H), 7.78 (dd, J=8.3, 0.8, 1H), 2.43 (s, 3H). MS (DCI+) m/z 262 (M+H).
  • 2
  • [ 58379-80-9 ]
  • [ 10165-86-3 ]
  • [ 1557037-42-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In methanol; for 3h;Reflux; 6-(4-Methyl-oxazol-5-yl)-nicotinic acid methyl ester A mixture of <strong>[10165-86-3]6-formyl-nicotinic acid methyl ester</strong> (500 mg), 1-(1-isocyano-ethanesulfonyl)-4-methyl-benzene (635 mg), and potassium carbonate (550 mg) in methanol (15 mL) is heated under reflux for 3 h. The reaction mixture is poured into water and extracted with dichloromethane. The combined extracts are dried over MgSO4, and concentrated in vacuo to give the title compound. LC (method 5): tR=1.35 min; Mass spectrum (ESI+): m/z=219 [M+H]+.
With potassium carbonate; In methanol; for 3h;Reflux; Intermediate 96-(4-Methyl-oxazol-5-yl)-nicotinic acid methyl ester: A mixture of <strong>[10165-86-3]6-formyl-nicotinic acid methyl ester</strong> (500 mg), 1 -(1 -isocyanoethanesulfonyl)-4-methyl-benzene (635 mg), and potassium carbonate (550 mg) inmethanol (15 mL) is heated under reflux for 3 h. The reaction mixture is poured into water and extracted with dichloromethane. The combined extracts are dried over MgSO4, and concentrated in vacuo to give the title compound. LC (method 5): tR = 1 .35 mm; Mass spectrum (ESI): mlz = 219 [M+H]
  • 3
  • [ 58379-80-9 ]
  • [ 85482-13-9 ]
  • 1,4-dichloro-2-(2-isocyano-2-tosylpropyl)benzene [ No CAS ]
 

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Technical Information

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