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2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine hydrochloride
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine hydrochloride ID: AN-25213
CAS:78213-63-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O1c2cc(CN3CCN(CC3)c3ncccn3)ccc2OC1	3038520
FORMULA: C16H19ClN4O2
MASS: 334.8007
EXACT MASS: 334.1196535
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    7.9094     0.0000 
   O   3    6.6690     1.6095     0.0000 
   N   4    6.1211     4.4208     4.5992     0.0000 
   N   5    5.3402     6.2795     6.1500     2.0000     0.0000 
   N   6    4.3368     7.5488     7.1096     3.6056     1.7320     0.0000 
   N   7    6.0666     7.9818     7.8803     3.6055     1.7320     1.7320 
   C   8    6.6504     5.2800     5.5765     1.0001     1.7320     3.4641 
   C   9    5.1218     4.5993     4.4208     1.0000     1.7321     3.0000 
   C  10    6.3050     6.1500     6.2794     1.7321     1.0000     2.6457 
   C  11    4.6645     5.5765     5.2800     1.7321     1.0000     2.0000 
   C  12    6.7039     3.5497     3.9773     1.0000     3.0000     4.5826 
   C  13    6.4173     2.6956     2.9792     1.7320     3.6055     5.0000 
   C  14    5.2003     7.2371     7.0111     3.0000     1.0000     1.0000 
   C  15    7.1872     1.8228     2.5576     2.6457     4.5826     6.0000 
   C  16    5.4723     2.9792     2.6956     2.0000     3.4641     4.5826 
   C  17    7.1342     0.9941     1.6117     3.4641     5.2915     6.5575 
   C  18    6.2977     1.6118     0.9941     3.6055     5.1962     6.2450 
   C  19    5.4024     2.5577     1.8228     2.9999     4.3589     5.2915 
   C  20    7.6550     0.9941     0.9940     5.0189     6.7446     7.8510 
   C  21    4.5093     8.5398     8.0548     4.5826     2.6457     1.0000 
   C  22    6.1911     8.9249     8.7427     4.5826     2.6458     2.0000 
   C  23    5.4858     9.1795     8.8219     5.0001     3.0000     1.7321 
   H  24    7.0974     4.9236     5.3842     1.0813     2.3452     4.0762 
   H  25    7.1711     5.7143     6.1157     1.5968     2.0296     3.7221 
   H  26    4.5542     4.6030     4.2075     1.5967     2.0295     2.9561 
   H  27    5.2887     3.9839     3.8221     1.0812     2.3451     3.5888 
   H  28    6.9219     6.3605     6.6287     2.0295     1.5967     3.1512 
   H  29    6.3785     6.7656     6.8583     2.3452     1.0813     2.4060 
   H  30    4.2758     6.1157     5.7143     2.3451     1.0812     1.4332 
   H  31    4.1509     5.3842     4.9236     2.0295     1.5968     2.1944 
   H  32    7.2435     3.2164     3.8850     1.5967     3.5889     5.1957 
   H  33    7.1245     3.9994     4.5544     1.0813     2.9562     4.6340 
   H  34    7.7619     1.9872     3.0271     2.8291     4.8212     6.3328 
   H  35    5.0077     3.5979     3.2152     1.7732     2.9436     3.9755 
   H  36    4.8831     3.0272     1.9872     3.3532     4.4726     5.2100 
   H  37    7.6888     1.6057     1.1149     5.5310     7.1874     8.2075 
   H  38    8.2727     1.1149     1.6057     5.4555     7.2449     8.4072 
   H  39    4.1051     8.7983     8.2077     5.0104     3.1407     1.4158 
   H  40    6.7827     9.3971     9.2781     5.0105     3.1408     2.6200 
   H  41    5.7153     9.7863     9.3987     5.6200     3.6200     2.2901 
   H  42    1.0000     7.3706     6.0202     6.1689     5.7070     4.9590 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.9999     0.0000 
   C   9    3.4641     1.7321     0.0000 
   C  10    2.0000     1.0000     2.0000     0.0000 
   C  11    2.6457     2.0000     1.0001     1.7320     0.0000 
   C  12    4.5826     1.7321     1.7320     2.6458     2.6458     0.0000 
   C  13    5.2915     2.6458     2.0000     3.4641     3.0000     1.0000 
   C  14    1.0000     2.6457     2.6458     1.7320     1.7320     4.0000 
   C  15    6.2449     3.4641     2.9999     4.3589     4.0000     1.7320 
   C  16    5.1961     3.0000     1.7320     3.6055     2.6458     1.7320 
   C  17    7.0000     4.3590     3.6055     5.1962     4.5826     2.6458 
   C  18    6.9282     4.5826     3.4641     5.2915     4.3590     3.0000 
   C  19    6.0827     4.0000     2.6457     4.5826     3.4641     2.6457 
   C  20    8.4728     5.9447     5.0189     6.7446     5.9447     4.2473 
   C  21    2.0000     4.3589     4.0000     3.4641     2.9999     5.5677 
   C  22    1.0001     4.0000     4.3590     3.0000     3.4641     5.5678 
   C  23    1.7321     4.5826     4.5826     3.6056     3.6055     6.0000 
   H  24    3.5889     0.6201     2.0296     1.5968     2.5069     1.4156 
   H  25    2.9561     0.6200     2.3452     1.0813     2.5069     2.1829 
   H  26    3.7220     2.3451     0.6200     2.5068     1.0813     2.1829 
   H  27    4.0760     2.0295     0.6199     2.5068     1.5968     1.4155 
   H  28    2.1943     1.0812     2.5068     0.6200     2.3451     2.8113 
   H  29    1.4331     1.5967     2.5069     0.6200     2.0296     3.2657 
   H  30    2.4059     2.5068     1.5968     2.0295     0.6199     3.2657 
   H  31    3.1512     2.5068     1.0812     2.3451     0.6200     2.8113 
   H  32    5.1245     2.1829     2.3451     3.1512     3.2657     0.6200 
   H  33    4.3998     1.4157     2.0296     2.4060     2.8114     0.6200 
   H  34    6.4221     3.5191     3.3532     4.4726     4.3433     1.8396 
   H  35    4.6695     2.7431     1.2347     3.2070     2.0699     1.8397 
   H  36    6.1647     4.3433     2.8291     4.8212     3.5191     3.1407 
   H  37    8.9193     6.4773     5.4555     7.2449     6.3479     4.8019 
   H  38    8.9657     6.3479     5.5310     7.1874     6.4773     4.6260 
   H  39    2.6200     4.8707     4.3433     4.0130     3.3532     5.9770 
   H  40    1.4158     4.3433     4.8708     3.3533     4.0130     5.9770 
   H  41    2.2901     5.1927     5.1928     4.2100     4.2100     6.6200 
   H  42    6.6573     6.8226     5.1788     6.6185     4.9069     6.6180 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   C  15    1.0000     5.5677     0.0000 
   C  16    1.0000     4.3589     1.7320     0.0000 
   C  17    1.7321     6.2450     1.0001     2.0000     0.0000 
   C  18    2.0000     6.0828     1.7321     1.7321     1.0000     0.0000 
   C  19    1.7320     5.1961     2.0000     1.0000     1.7321     1.0001 
   C  20    3.3000     7.6576     2.5962     3.3000     1.6094     1.6094 
   C  21    6.0000     1.7320     6.9999     5.5677     7.5498     7.2111 
   C  22    6.2450     1.7321     7.2111     6.0828     7.9373     7.8103 
   C  23    6.5575     2.0000     7.5498     6.2450     8.1854     7.9373 
   H  24    2.4059     3.2657     3.1021     2.9561     4.0507     4.3998 
   H  25    3.1512     2.8114     3.8917     3.5889     4.8282     5.1246 
   H  26    2.1943     2.8113     3.1671     1.6278     3.6167     3.3039 
   H  27    1.4332     3.2656     2.4267     1.1267     2.9899     2.8556 
   H  28    3.7220     2.1829     4.5429     4.0023     5.4395     5.6350 
   H  29    4.0761     1.4156     4.9779     4.1713     5.8078     5.8750 
   H  30    3.5888     1.4155     4.5875     3.1512     5.1245     4.8282 
   H  31    2.9560     2.1829     3.9399     2.4059     4.3997     4.0507 
   H  32    1.0813     4.5875     1.4156     2.0296     2.4060     2.9562 
   H  33    1.5967     3.9400     2.1828     2.3451     3.1512     3.5889 
   H  34    1.4158     5.8193     0.6200     2.2901     1.4158     2.2901 
   H  35    1.4158     3.7980     2.2900     0.6200     2.6200     2.2901 
   H  36    2.2901     5.2330     2.6200     1.4158     2.2901     1.4158 
   H  37    3.8335     8.0741     3.1879     3.7238     2.1908     1.9925 
   H  38    3.7238     8.1762     2.9161     3.8335     1.9925     2.1908 
   H  39    6.3328     2.2901     7.3296     5.8193     7.8169     7.4070 
   H  40    6.7055     2.2901     7.6540     6.6018     8.4158     8.3334 
   H  41    7.1725     2.6200     8.1660     6.8428     8.7923     8.5255 
   H  42    6.1891     5.7295     6.8591     5.2029     6.6750     5.7724 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.5962     0.0000 
   C  21    6.2449     8.8197     0.0000 
   C  22    6.9282     9.3776     1.7321     0.0000 
   C  23    7.0000     9.5362     1.0001     1.0000     0.0000 
   H  24    3.9399     5.6571     4.9780     4.5876     5.1958     0.0000 
   H  25    4.5875     6.4300     4.5430     3.9400     4.6340     0.7971 
   H  26    2.3874     4.9029     3.9399     4.5430     4.6339     2.6463 
   H  27    2.0783     4.4009     4.5875     4.9779     5.1957     2.1561 
   H  28    4.9968     7.0220     3.8917     3.1671     3.8982     1.5278 
   H  29    5.1332     7.3471     3.1022     2.4267     3.1103     2.1653 
   H  30    3.8917     6.4299     2.4267     3.1022     3.1102     3.0557 
   H  31    3.1021     5.6571     3.1671     3.8918     3.8982     2.9499 
   H  32    2.8114     4.0105     6.1774     6.1177     6.5861     1.7320 
   H  33    3.2657     4.7607     5.5909     5.3985     5.9240     0.9350 
   H  34    2.6200     2.8922     7.3296     7.4070     7.8169     3.0689 
   H  35    1.4157     3.8842     4.9562     5.5286     5.6520     2.8259 
   H  36    0.6200     2.8922     6.1256     6.9559     6.9386     4.3562 
   H  37    2.9161     0.6200     9.1594     9.8025     9.9126     6.2165 
   H  38    3.1879     0.6201     9.3831     9.8868    10.0786     6.0164 
   H  39    6.4221     9.0151     0.6200     2.2901     1.4158     5.4858 
   H  40    7.4715     9.8851     2.2901     0.6200     1.4158     4.9034 
   H  41    7.5792    10.1280     1.4158     1.4158     0.6200     5.8037 
   H  42    4.9576     7.0141     5.2772     6.8977     6.2724     7.2039 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.9532     0.0000 
   H  27    2.6463     0.7971     0.0000 
   H  28    0.7847     3.0556     2.9498     0.0000 
   H  29    1.5278     2.9499     3.0557     0.7970     0.0000 
   H  30    2.9499     1.5278     2.1652     2.6462     2.1562     0.0000 
   H  31    3.0557     0.7846     1.5278     2.9532     2.6464     0.7971 
   H  32    2.5291     2.7657     1.9785     3.2325     3.7662     3.8856 
   H  33    1.7321     2.5703     1.8728     2.4433     3.0115     3.4208 
   H  34    3.8653     3.6051     2.8283     4.5738     5.0909     4.9496 
   H  35    3.3573     1.0202     0.7185     3.6656     3.7365     2.5480 
   H  36    4.9496     2.4458     2.3361     5.2853     5.3348     3.8653 
   H  37    6.9801     5.2852     4.8444     7.5489     7.8392     6.8025 
   H  38    6.8025     5.4524     4.9111     7.4290     7.7975     6.9801 
   H  39    5.0943     4.2029     4.9033     4.4690     3.6871     2.7467 
   H  40    4.2030     5.0943     5.4857     3.4185     2.7467     3.6870 
   H  41    5.2253     5.2253     5.8036     4.4781     3.6980     3.6980 
   H  42    7.3853     4.5722     5.2285     7.2380     6.7792     4.6259 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.4208     0.0000 
   H  33    3.0945     0.7970     0.0000 
   H  34    4.3561     1.3414     2.1354     0.0000 
   H  35    1.7906     2.2861     2.3980     2.8059     0.0000 
   H  36    3.0689     3.3701     3.7574     3.2400     1.6199     0.0000 
   H  37    6.0164     4.5967     5.3333     3.5073     4.2780     3.1007 
   H  38    6.2165     4.3223     5.0987     3.1006     4.4323     3.5074 
   H  39    3.4185     6.5935     6.0474     7.6952     5.2004     6.2449 
   H  40    4.4691     6.5026     5.7572     7.8143     6.0634     7.5228 
   H  41    4.4782     7.2057     6.5410     8.4364     6.2450     7.4969 
   H  42    4.3305     7.1082     7.1001     7.4591     4.8243     4.3859 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8295     0.0000 
   H  39    9.3202     9.5938     0.0000 
   H  40   10.3256    10.3809     2.8059     0.0000 
   H  41   10.4945    10.6755     1.6200     1.6200     0.0000 
   H  42    6.9853     7.6233     4.9364     7.5051     6.5564     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.4525912542
   O   3   -0.4526004959
   N   4   -0.2951920859
   N   5   -0.2972109184
   N   6   -0.2227611629
   N   7   -0.2227611629
   C   8    0.0150967489
   C   9    0.0150967489
   C  10    0.0276872110
   C  11    0.0276872110
   C  12    0.0242661066
   C  13   -0.0296781363
   C  14    0.2178038610
   C  15   -0.0117337955
   C  16   -0.0536548610
   C  17    0.1665274829
   C  18    0.1662467929
   C  19   -0.0158422560
   C  20    0.2332283926
   C  21    0.0326199077
   C  22    0.0326199077
   C  23   -0.0253049788
   H  24    0.0441999414
   H  25    0.0441999414
   H  26    0.0441999414
   H  27    0.0441999414
   H  28    0.0477098835
   H  29    0.0477098835
   H  30    0.0477098835
   H  31    0.0477098835
   H  32    0.0475662309
   H  33    0.0475662309
   H  34    0.0658388439
   H  35    0.0621856730
   H  36    0.0655323924
   H  37    0.1165712536
   H  38    0.1165712536
   H  39    0.0830996190
   H  40    0.0830996190
   H  41    0.0647803206
   H  42    0.1453996612


BOND ANGLES
  17    2   20  Car   O3   C3    108.092
  18    3   20  Car   O3   C3    108.101
   8    4    9   C3   N3   C3    119.998
   8    4   12   C3   N3   C3    120.001
   9    4   12   C3   N3   C3    120.001
  10    5   11   C3  Npl   C3    120.001
  10    5   14   C3  Npl  Car    120.001
  11    5   14   C3  Npl  Car    119.999
  14    6   21  Car  Nar  Car    120.001
  14    7   22  Car  Nar  Car    120.001
   4    8   10   N3   C3   C3    120.001
   4    8   24   N3   C3   HC     79.996
   4    8   25   N3   C3   HC    159.993
  10    8   24   C3   C3   HC    160.003
  10    8   25   C3   C3   HC     80.006
  24    8   25   HC   C3   HC     79.997
   4    9   11   N3   C3   C3    119.998
   4    9   26   N3   C3   HC    160.004
   4    9   27   N3   C3   HC     79.995
  11    9   26   C3   C3   HC     79.998
  11    9   27   C3   C3   HC    160.007
  26    9   27   HC   C3   HC     80.009
   5   10    8  Npl   C3   C3    120.001
   5   10   28  Npl   C3   HC    160.004
   5   10   29  Npl   C3   HC     80.006
   8   10   28   C3   C3   HC     79.995
   8   10   29   C3   C3   HC    159.993
  28   10   29   HC   C3   HC     79.998
   5   11    9  Npl   C3   C3    120.001
   5   11   30  Npl   C3   HC     80.000
   5   11   31  Npl   C3   HC    160.009
   9   11   30   C3   C3   HC    159.999
   9   11   31   C3   C3   HC     79.990
  30   11   31   HC   C3   HC     80.009
   4   12   13   N3   C3  Car    119.999
   4   12   32   N3   C3   HC    159.996
   4   12   33   N3   C3   HC     80.006
  13   12   32  Car   C3   HC     80.006
  13   12   33  Car   C3   HC    159.996
  32   12   33   HC   C3   HC     79.990
  12   13   15   C3  Car  Car    119.999
  12   13   16   C3  Car  Car    120.001
  15   13   16  Car  Car  Car    120.001
   5   14    6  Npl  Car  Nar    120.001
   5   14    7  Npl  Car  Nar    119.999
   6   14    7  Nar  Car  Nar    120.001
  13   15   17  Car  Car  Car    120.001
  13   15   34  Car  Car   HC    120.001
  17   15   34  Car  Car   HC    119.998
  13   16   19  Car  Car  Car    120.001
  13   16   35  Car  Car   HC    120.002
  19   16   35  Car  Car   HC    119.998
   2   17   15   O3  Car  Car    132.147
   2   17   18   O3  Car  Car    107.855
  15   17   18  Car  Car  Car    119.998
   3   18   17   O3  Car  Car    107.850
   3   18   19   O3  Car  Car    132.152
  17   18   19  Car  Car  Car    119.998
  16   19   18  Car  Car  Car    120.001
  16   19   36  Car  Car   HC    120.001
  18   19   36  Car  Car   HC    119.998
   2   20    3   O3   C3   O3    108.101
   2   20   37   O3   C3   HC    167.927
   2   20   38   O3   C3   HC     83.961
   3   20   37   O3   C3   HC     83.971
   3   20   38   O3   C3   HC    167.938
  37   20   38   HC   C3   HC     83.966
   6   21   23  Nar  Car  Car    120.001
   6   21   39  Nar  Car   HC    120.001
  23   21   39  Car  Car   HC    119.998
   7   22   23  Nar  Car  Car    119.998
   7   22   40  Nar  Car   HC    120.000
  23   22   40  Car  Car   HC    120.002
  21   23   22  Car  Car  Car    119.998
  21   23   41  Car  Car   HC    120.000
  22   23   41  Car  Car   HC    120.002


TORSION ANGLES
  20    2   17   15    179.974
  20    2   17   18      0.026
  17    2   20    3      0.026
  17    2   20   37    179.974
  17    2   20   38    179.974
  20    3   18   17      0.026
  20    3   18   19    179.974
  18    3   20    2      0.026
  18    3   20   37    179.974
  18    3   20   38    179.974
   9    4    8   10      0.026
   9    4    8   24    179.974
   9    4    8   25    179.974
  12    4    8   10    179.974
  12    4    8   24      0.026
  12    4    8   25      0.026
   8    4    9   11      0.026
   8    4    9   26    179.974
   8    4    9   27    179.974
  12    4    9   11    179.974
  12    4    9   26      0.026
  12    4    9   27      0.026
   8    4   12   13    179.974
   8    4   12   32      0.026
   8    4   12   33      0.026
   9    4   12   13      0.026
   9    4   12   32    179.974
   9    4   12   33    179.974
  11    5   10    8      0.026
  11    5   10   28    179.974
  11    5   10   29    179.974
  14    5   10    8    179.974
  14    5   10   28      0.026
  14    5   10   29      0.026
  10    5   11    9      0.026
  10    5   11   30    179.974
  10    5   11   31    179.974
  14    5   11    9    179.974
  14    5   11   30      0.026
  14    5   11   31      0.026
  10    5   14    6    179.974
  10    5   14    7      0.026
  11    5   14    6      0.026
  11    5   14    7    179.974
  21    6   14    5    179.974
  21    6   14    7      0.026
  14    6   21   23      0.026
  14    6   21   39    179.974
  22    7   14    5    179.974
  22    7   14    6      0.026
  14    7   22   23      0.026
  14    7   22   40    179.974
   4    8   10    5      0.026
   4    8   10   28    179.974
   4    8   10   29    179.974
  24    8   10    5    179.974
  24    8   10   28      0.026
  24    8   10   29      0.026
  25    8   10    5    179.974
  25    8   10   28      0.026
  25    8   10   29      0.026
   4    9   11    5      0.026
   4    9   11   30    179.974
   4    9   11   31    179.974
  26    9   11    5    179.974
  26    9   11   30      0.026
  26    9   11   31      0.026
  27    9   11    5    179.974
  27    9   11   30      0.026
  27    9   11   31      0.026
   4   12   13   15    179.974
   4   12   13   16      0.026
  32   12   13   15      0.026
  32   12   13   16    179.974
  33   12   13   15      0.026
  33   12   13   16    179.974
  12   13   15   17    179.974
  12   13   15   34      0.026
  16   13   15   17      0.026
  16   13   15   34    179.974
  12   13   16   19    179.974
  12   13   16   35      0.026
  15   13   16   19      0.026
  15   13   16   35    179.974
  13   15   17    2    179.974
  13   15   17   18      0.026
  34   15   17    2      0.026
  34   15   17   18    179.974
  13   16   19   18      0.026
  13   16   19   36    179.974
  35   16   19   18    179.974
  35   16   19   36      0.026
   2   17   18    3      0.026
   2   17   18   19    179.974
  15   17   18    3    179.974
  15   17   18   19      0.026
   3   18   19   16    179.974
   3   18   19   36      0.026
  17   18   19   16      0.026
  17   18   19   36    179.974
   6   21   23   22      0.026
   6   21   23   41    179.974
  39   21   23   22    179.974
  39   21   23   41      0.026
   7   22   23   21      0.026
   7   22   23   41    179.974
  40   22   23   21    179.974
  40   22   23   41      0.026