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Pipofezine 5-methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine
Pipofezine
5-methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine ID: BBC/473
CAS:24886-52-0
Supplier:Aronis

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SMILES:O1c2nnc(N3CCN(CC3)C)cc2N(c2c1cccc2)C	159977
FORMULA: C16H19N5O
MASS: 297.3550
EXACT MASS: 297.1589603
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    4.0693     0.0000 
   N   3    6.0692     1.9999     0.0000 
   N   4    2.0000     3.5303     5.3584     0.0000 
   N   5    2.7088     1.7702     3.6374     3.0694     0.0000 
   N   6    1.7603     2.7152     4.6514     2.6903     1.0416     0.0000 
   C   7    4.6454     1.0000     1.7320     3.6720     2.6864     3.5321 
   C   8    4.6558     1.0000     1.7321     4.4234     2.0245     3.0659 
   C   9    5.6319     1.7320     0.9999     4.6485     3.5022     4.4280 
   C  10    5.6405     1.7320     1.0000     5.2623     3.0245     4.0659 
   C  11    3.0694     1.0000     2.9999     2.7088     1.0417     1.8002 
   C  12    7.0692     2.9999     1.0000     6.3117     4.6129     5.6362 
   C  13    2.6902     1.7702     3.6374     1.7603     1.8002     2.0693 
   C  14    1.7321     2.7152     4.6513     1.0001     2.0694     1.7761 
   C  15    1.0001     3.0693     5.0692     1.7321     1.8001     1.0416 
   C  16    1.7320     4.4273     6.3127     1.0000     3.6767     3.0416 
   C  17    1.0000     4.6529     6.6266     1.7320     3.5322     2.6799 
   C  18    3.0000     3.6626     5.2584     1.0000     3.6692     3.5081 
   C  19    2.6901     5.2901     7.0886     1.7602     4.6914     4.0831 
   C  20    1.7602     5.6766     7.6585     2.6902     4.4557     3.5199 
   C  21    3.0693     6.2166     8.0669     2.7087     5.4329     4.6914 
   C  22    2.7087     6.3859     8.3250     3.0693     5.3321     4.4557 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     2.6457     2.6457     0.0000 
   C  12    2.6457     2.6458     1.7320     1.7320     3.9999     0.0000 
   C  13    2.0246     2.6864     3.0245     3.5022     1.0416     4.6129 
   C  14    3.0659     3.5321     4.0658     4.4280     1.8001     5.6362 
   C  15    3.6671     3.6784     4.6461     4.6550     2.0693     6.0691 
   C  16    4.6492     5.2642     5.6338     6.1511     3.5322     7.2784 
   C  17    5.0659     5.3634     6.0659     6.3165     3.6767     7.6186 
   C  18    3.5264     4.6381     4.4220     5.3507     3.0490     6.1457 
   C  19    5.3780     6.1789     6.3289     7.0221     4.4557     8.0237 
   C  20    6.1074     6.3530     7.1074     7.3196     4.6914     8.6526 
   C  21    6.3722     7.0641     7.3362     7.9446     5.3321     9.0161 
   C  22    6.6949     7.1415     7.6867     8.0786     5.4329     9.3042 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    1.7760     1.0000     0.0000 
   C  16    2.6799     1.7321     2.0000     0.0000 
   C  17    3.0415     2.0000     1.7321     1.0000     0.0000 
   C  18    2.0074     1.7321     2.6458     1.7320     2.6457     0.0000 
   C  19    3.5199     2.6799     3.0415     1.0416     1.7760     2.0073 
   C  20    4.0831     3.0416     2.6799     1.7761     1.0416     3.5081 
   C  21    4.4557     3.5322     3.6767     1.8001     2.0693     3.0489 
   C  22    4.6914     3.6767     3.5322     2.0694     1.8001     3.6691 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    2.0693     0.0000 
   C  21    1.0416     1.8002     0.0000 
   C  22    1.8002     1.0416     1.0417     0.0000 



ATOMIC CHARGES
   O   1   -0.4327883243
   N   2   -0.2889596259
   N   3   -0.2685804736
   N   4   -0.2789535976
   N   5   -0.1298963138
   N   6   -0.1073313885
   C   7    0.1095497197
   C   8    0.1095497197
   C   9    0.0938937996
   C  10    0.0938937996
   C  11    0.1550089852
   C  12    0.0897205173
   C  13    0.0557354211
   C  14    0.1103788050
   C  15    0.2622523318
   C  16    0.0868069486
   C  17    0.1607276035
   C  18    0.1175043181
   C  19    0.0179362036
   C  20    0.0388516186
   C  21    0.0014817320
   C  22    0.0032182004


BOND ANGLES
  15    1   17  Car   O3  Car    120.001
   7    2    8   C3  Npl   C3    120.006
   7    2   11   C3  Npl  Car    119.995
   8    2   11   C3  Npl  Car    119.999
   9    3   10   C3   N3   C3    120.001
   9    3   12   C3   N3   C3    120.004
  10    3   12   C3   N3   C3    119.995
  14    4   16  Car  Npl  Car    120.001
  14    4   18  Car  Npl   C3    119.998
  16    4   18  Car  Npl   C3    120.001
   6    5   11  Nar  Nar  Car    119.555
   5    6   15  Nar  Nar  Car    119.558
   2    7    9  Npl   C3   C3    119.995
   2    8   10  Npl   C3   C3    119.994
   3    9    7   N3   C3   C3    120.004
   3   10    8   N3   C3   C3    120.000
   2   11    5  Npl  Car  Nar    120.219
   2   11   13  Npl  Car  Car    120.226
   5   11   13  Nar  Car  Car    119.555
  11   13   14  Car  Car  Car    119.563
   4   14   13  Npl  Car  Car    119.120
   4   14   15  Npl  Car  Car    119.998
  13   14   15  Car  Car  Car    120.882
   1   15    6   O3  Car  Nar    119.116
   1   15   14   O3  Car  Car    119.998
   6   15   14  Nar  Car  Car    120.886
   4   16   17  Npl  Car  Car    120.001
   4   16   19  Npl  Car  Car    119.118
  17   16   19  Car  Car  Car    120.882
   1   17   16   O3  Car  Car    120.001
   1   17   20   O3  Car  Car    119.113
  16   17   20  Car  Car  Car    120.886
  16   19   21  Car  Car  Car    119.563
  17   20   22  Car  Car  Car    119.558
  19   21   22  Car  Car  Car    119.555
  20   22   21  Car  Car  Car    119.555


TORSION ANGLES
  17    1   15    6    179.974
  17    1   15   14      0.026
  15    1   17   16      0.026
  15    1   17   20    179.974
   8    2    7    9      0.026
  11    2    7    9    179.974
   7    2    8   10      0.026
  11    2    8   10    179.974
   7    2   11    5    179.974
   7    2   11   13      0.026
   8    2   11    5      0.026
   8    2   11   13    179.974
  10    3    9    7      0.026
  12    3    9    7    179.974
   9    3   10    8      0.026
  12    3   10    8    179.974
  16    4   14   13    179.974
  16    4   14   15      0.026
  18    4   14   13      0.026
  18    4   14   15    179.974
  14    4   16   17      0.026
  14    4   16   19    179.974
  18    4   16   17    179.974
  18    4   16   19      0.026
  11    5    6   15      0.026
   6    5   11    2    179.974
   6    5   11   13      0.026
   5    6   15    1    179.974
   5    6   15   14      0.026
   2    7    9    3      0.026
   2    8   10    3      0.026
   2   11   13   14    179.974
   5   11   13   14      0.026
  11   13   14    4    179.974
  11   13   14   15      0.026
   4   14   15    1      0.026
   4   14   15    6    179.974
  13   14   15    1    179.974
  13   14   15    6      0.026
   4   16   17    1      0.026
   4   16   17   20    179.974
  19   16   17    1    179.974
  19   16   17   20      0.026
   4   16   19   21    179.974
  17   16   19   21      0.026
   1   17   20   22    179.974
  16   17   20   22      0.026
  16   19   21   22      0.026
  17   20   22   21      0.026
  19   21   22   20      0.026