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Back ChemicalBook Home>CAS DataBase List>58-15-1More Spectrum> Aminopyrine(58-15-1) IR1

Aminopyrine(58-15-1) IR1

Product NameAminopyrine

CAS58-15-1

Molecular FormulaC13H17N3O

Molecular Weight231.29

InChIInChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N

SmilesN1(C)C(C)=C(N(C)C)C(=O)N1C1=CC=CC=C1


  • Mass

    MS-NW-8084          
    4-dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
    C13H17N3O           (Mass of molecular ion:    231)
    

       Source Temperature: 180 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          15.0      10.4
          18.0       2.8
          27.0       1.8
          28.0       7.5
          29.0       2.9
          30.0       1.7
          39.0       2.4
          40.0       1.0
          41.0       2.2
          42.0       9.7
          43.0       2.4
          44.0       2.3
          51.0       3.1
          54.0       2.8
          55.0       4.8
          56.0     100.0
          57.0       5.3
          64.0       1.7
          66.0       1.3
          67.0       2.7
          68.0       4.7
          69.0       1.8
          70.0       5.7
          71.0       8.2
          77.0       8.3
          82.0       4.0
          83.0       3.7
          84.0       1.2
          91.0       2.0
          97.0      41.2
          98.0       3.1
         104.0       1.3
         105.0       1.0
         111.0      13.3
         112.0       8.8
         115.5       1.3
         119.0       1.1
         121.0       1.2
         123.0       5.2
         132.0       1.1
         137.0       1.0
         147.0       1.2
         216.0       2.1
         230.0       4.6
         231.0      34.4
         232.0       5.9
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C13 H17 N3 O 0.038 g : 0.5 ml CDCl3
    4-dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.41 B 7.39 C 7.22 D 2.933 E 2.784 F 2.190 A,B AND C WERE CONFIRMED BY LAOCN PROGRAM.

         Hz     ppm     Int.
    

        666.50   7.442    136
        665.44   7.431     65
        664.63   7.422     38
        664.06   7.415     24
        663.94   7.414     24
        661.94   7.392    326
        657.50   7.342     26
        653.44   7.297     38
        651.94   7.280     28
        650.25   7.261     25
        648.38   7.240     22
        644.81   7.200     24
        262.75   2.934    645
        249.44   2.786   1000
        196.19   2.191    611
    

KBr disc



nujol mull





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