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3-chloro-6-piperazin-1-yl-pyridazine
3-chloro-6-piperazin-1-yl-pyridazine ID: AN-1870
CAS:56392-83-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nnc(N2CCNCC2)cc1	5294926
FORMULA: C8H11ClN4
MASS: 198.6527
EXACT MASS: 198.0672241
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    4.0000     0.0000 
   N   3    6.0000     2.0000     0.0000 
   N   4    2.6457     1.7320     3.6055     0.0000 
   N   5    1.7320     2.6457     4.5826     1.0000     0.0000 
   C   6    4.5826     1.0000     1.7320     2.6457     3.4641     0.0000 
   C   7    4.5826     1.0000     1.7320     2.0000     3.0000     1.7320 
   C   8    5.5678     1.7320     1.0000     3.4641     4.3589     1.0000 
   C   9    5.5678     1.7320     1.0000     3.0000     4.0000     2.0000 
   C  10    3.0000     1.0000     3.0000     1.0000     1.7320     1.7320 
   C  11    2.6457     1.7320     3.6055     1.7320     2.0000     2.0000 
   C  12    1.7320     2.6457     4.5826     2.0000     1.7320     3.0000 
   C  13    1.0000     3.0000     5.0000     1.7320     1.0000     3.6055 
   H  14    4.8385     1.5968     2.0295     3.1512     3.8917     0.6200 
   H  15    4.0630     1.0812     2.3451     2.4059     3.1021     0.6200 
   H  16    4.0630     1.0813     2.3451     1.4332     2.4267     2.0295 
   H  17    4.8385     1.5968     2.0295     2.1944     3.1671     2.3451 
   H  18    6.1774     2.3451     1.0812     4.0760     4.9779     1.5967 
   H  19    5.5908     2.0295     1.5968     3.7220     4.5429     1.0812 
   H  20    5.5908     2.0295     1.5968     2.9561     3.9399     2.5068 
   H  21    6.1774     2.3451     1.0813     3.5889     4.5875     2.5068 
   H  22    6.6200     2.6200     0.6200     4.2100     5.1927     2.2901 
   H  23    3.1407     1.8396     3.4849     2.2900     2.6199     1.7732 
   H  24    1.8396     3.1407     5.0104     2.6199     2.2900     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     2.6457     0.0000 
   C  11    2.6457     3.0000     3.4641     1.0000     0.0000 
   C  12    3.4641     4.0000     4.3589     1.7320     1.0000     0.0000 
   C  13    3.6055     4.5826     4.5826     2.0000     1.7320     1.0000 
   H  14    2.3451     1.0812     2.5068     2.1829     2.1944     3.1671 
   H  15    2.0294     1.5967     2.5067     1.4155     1.4332     2.4267 
   H  16    0.6200     2.5068     1.5967     1.4156     2.4059     3.1022 
   H  17    0.6200     2.5068     1.0812     2.1829     3.1512     3.8917 
   H  18    2.5067     0.6200     2.0294     3.2657     3.5889     4.5875 
   H  19    2.5068     0.6200     2.3451     2.8113     2.9561     3.9399 
   H  20    1.0812     2.3451     0.6200     2.8113     3.7220     4.5429 
   H  21    1.5967     2.0295     0.6200     3.2657     4.0761     4.9779 
   H  22    2.2901     1.4158     1.4158     3.6200     4.2100     5.1927 
   H  23    2.8291     2.7431     3.5191     1.4157     0.6200     1.4158 
   H  24    4.0130     4.3433     4.8707     2.2900     1.4158     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.8982     0.0000 
   H  15    3.1102     0.7971     0.0000 
   H  16    3.1102     2.6463     2.1561     0.0000 
   H  17    3.8982     2.9532     2.6462     0.7971     0.0000 
   H  18    5.1957     1.5278     2.1652     3.0556     2.9498     0.0000 
   H  19    4.6339     0.7846     1.5278     2.9499     3.0556     0.7971 
   H  20    4.6339     3.0556     2.9498     1.5278     0.7846     2.6462 
   H  21    5.1957     2.9499     3.0556     2.1652     1.5278     2.1561 
   H  22    5.6200     2.4959     2.9097     2.9097     2.4959     1.2045 
   H  23    2.2900     1.7992     1.1541     2.7169     3.3946     3.2887 
   H  24    1.4157     3.4185     2.7467     3.6870     4.4690     4.9034 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9532     0.0000 
   H  21    2.6463     0.7971     0.0000 
   H  22    1.9203     1.9203     1.2046     0.0000 
   H  23    2.5834     3.8678     4.1067     4.0601     0.0000 
   H  24    4.2029     5.0942     5.4857     5.6083     1.6200     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0601071804
   N   2   -0.3113524478
   N   3   -0.3130081423
   N   4   -0.1327976499
   N   5   -0.1358513710
   C   6    0.0261155032
   C   7    0.0261155032
   C   8    0.0117344056
   C   9    0.0117344056
   C  10    0.1439106807
   C  11   -0.0170307709
   C  12   -0.0197438823
   C  13    0.1516033087
   H  14    0.0476569096
   H  15    0.0476569096
   H  16    0.0476569096
   H  17    0.0476569096
   H  18    0.0439366606
   H  19    0.0439366606
   H  20    0.0439366606
   H  21    0.0439366606
   H  22    0.1220462641
   H  23    0.0653301897
   H  24    0.0649269032


BOND ANGLES
   6    2    7   C3  Npl   C3    119.999
   6    2   10   C3  Npl  Car    120.001
   7    2   10   C3  Npl  Car    120.001
   8    3    9   C3   N3   C3    119.999
   8    3   22   C3   N3   HC    120.001
   9    3   22   C3   N3   HC    120.001
   5    4   10  Nar  Nar  Car    120.001
   4    5   13  Nar  Nar  Car    120.001
   2    6    8  Npl   C3   C3    120.001
   2    6   14  Npl   C3   HC    160.002
   2    6   15  Npl   C3   HC     79.995
   8    6   14   C3   C3   HC     79.997
   8    6   15   C3   C3   HC    160.004
  14    6   15   HC   C3   HC     80.007
   2    7    9  Npl   C3   C3    120.001
   2    7   16  Npl   C3   HC     80.004
   2    7   17  Npl   C3   HC    160.002
   9    7   16   C3   C3   HC    159.996
   9    7   17   C3   C3   HC     79.997
  16    7   17   HC   C3   HC     79.999
   3    8    6   N3   C3   C3    120.001
   3    8   18   N3   C3   HC     79.995
   3    8   19   N3   C3   HC    160.002
   6    8   18   C3   C3   HC    160.004
   6    8   19   C3   C3   HC     79.997
  18    8   19   HC   C3   HC     80.007
   3    9    7   N3   C3   C3    120.001
   3    9   20   N3   C3   HC    160.002
   3    9   21   N3   C3   HC     80.004
   7    9   20   C3   C3   HC     79.997
   7    9   21   C3   C3   HC    159.996
  20    9   21   HC   C3   HC     79.999
   2   10    4  Npl  Car  Nar    120.001
   2   10   11  Npl  Car  Car    120.001
   4   10   11  Nar  Car  Car    119.999
  10   11   12  Car  Car  Car    120.001
  10   11   23  Car  Car   HC    119.998
  12   11   23  Car  Car   HC    120.002
  11   12   13  Car  Car  Car    120.001
  11   12   24  Car  Car   HC    120.002
  13   12   24  Car  Car   HC    119.998
   1   13    5   Cl  Car  Nar    120.001
   1   13   12   Cl  Car  Car    120.001
   5   13   12  Nar  Car  Car    119.999


TORSION ANGLES
   7    2    6    8      0.026
   7    2    6   14    179.974
   7    2    6   15    179.974
  10    2    6    8    179.974
  10    2    6   14      0.026
  10    2    6   15      0.026
   6    2    7    9      0.026
   6    2    7   16    179.974
   6    2    7   17    179.974
  10    2    7    9    179.974
  10    2    7   16      0.026
  10    2    7   17      0.026
   6    2   10    4    179.974
   6    2   10   11      0.026
   7    2   10    4      0.026
   7    2   10   11    179.974
   9    3    8    6      0.026
   9    3    8   18    179.974
   9    3    8   19    179.974
  22    3    8    6    179.974
  22    3    8   18      0.026
  22    3    8   19      0.026
   8    3    9    7      0.026
   8    3    9   20    179.974
   8    3    9   21    179.974
  22    3    9    7    179.974
  22    3    9   20      0.026
  22    3    9   21      0.026
  10    4    5   13      0.026
   5    4   10    2    179.974
   5    4   10   11      0.026
   4    5   13    1    179.974
   4    5   13   12      0.026
   2    6    8    3      0.026
   2    6    8   18    179.974
   2    6    8   19    179.974
  14    6    8    3    179.974
  14    6    8   18      0.026
  14    6    8   19      0.026
  15    6    8    3    179.974
  15    6    8   18      0.026
  15    6    8   19      0.026
   2    7    9    3      0.026
   2    7    9   20    179.974
   2    7    9   21    179.974
  16    7    9    3    179.974
  16    7    9   20      0.026
  16    7    9   21      0.026
  17    7    9    3    179.974
  17    7    9   20      0.026
  17    7    9   21      0.026
   2   10   11   12    179.974
   2   10   11   23      0.026
   4   10   11   12      0.026
   4   10   11   23    179.974
  10   11   12   13      0.026
  10   11   12   24    179.974
  23   11   12   13    179.974
  23   11   12   24      0.026
  11   12   13    1    179.974
  11   12   13    5      0.026
  24   12   13    1      0.026
  24   12   13    5    179.974