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cloproxazine 3-(3-chloro-5H-pyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethyl-1-propanamine
cloproxazine
3-(3-chloro-5H-pyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethyl-1-propanamine ID: BBC/367
CAS:27225-85-0
Supplier:Aronis

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SMILES:N1(c2c(Oc3c1cccc3)nnc(c2)Cl)CCCN(C)C	
FORMULA: C15H17ClN4O
MASS: 304.7747
EXACT MASS: 304.1090889
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.2627     0.0000 
   C   3    1.3086     1.3042     0.0000 
   O   4    2.6125     1.3085     2.2626     0.0000 
   N   5    3.5184     1.3627     2.3226     2.3005     0.0000 
   C   6    1.3014     2.6078     2.2583     2.2584     3.9704     0.0000 
   C   7    2.3004     2.3154     1.3584     3.5120     2.7041     3.4950 
   C   8    2.2585     2.2583     2.6078     1.3013     3.4966     1.3042 
   N   9    4.0125     2.3502     2.7040     3.5382     1.3602     4.7985 
   C  10    3.5382     2.7040     2.3502     4.0125     2.3597     4.6084 
   C  11    1.3041     3.4537     2.2626     3.9166     4.5852     2.2584 
   C  12    2.2584     4.5211     3.4533     4.7072     5.7517     2.6125 
  Cl  13    4.6167     4.0084     3.5489     5.3169     3.5481     5.7816 
   N  14    4.5247     6.7874     5.6951     6.9126     8.0074     4.7133 
   C  15    2.3004     3.9734     3.5031     3.5120     5.3359     1.3656 
   C  16    3.5184     3.5048     3.9775     2.3005     4.6000     2.3268 
   C  17    3.4510     5.6884     4.5211     5.9817     6.8437     3.9167 
   C  18    5.6883     7.9401     6.7837     8.1524     9.1063     5.9833 
   C  19    4.7061     6.9089     5.9847     6.7837     8.2159     4.5253 
   C  20    3.5342     4.8025     4.6126     4.0089     6.1292     2.3544 
   C  21    4.0090     4.6126     4.8025     3.5342     5.8180     2.7076 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.9662     0.0000 
   N   9    2.3526     4.6084     0.0000 
   C  10    1.3561     4.7985     1.3708     0.0000 
   C  11    2.6237     3.4510     4.7954     3.9798     0.0000 
   C  12    3.9248     3.9167     6.0695     5.2810     1.3014     0.0000 
  Cl  13    2.3167     6.0745     2.3133     1.3044     4.7905     6.0584 
   N  14    5.9856     5.9875     8.2416     7.3208     3.4565     2.2663 
   C  15    4.6000     2.3196     6.1303     5.8211     2.6237     2.2482 
   C  16    5.3359     1.3698     5.8221     6.1331     4.5852     4.7679 
   C  17    4.7016     5.2209     6.9888     6.0264     2.2585     1.3042 
   C  18    6.8995     7.2681     9.2189     8.1910     4.5212     3.4538 
   C  19    6.5399     5.6917     8.6529     7.8960     3.9165     2.6151 
   C  20    5.8170     2.7076     7.0962     6.9625     3.9762     3.4921 
   C  21    6.1265     2.3544     6.9625     7.0962     4.7924     4.5983 

             Cl  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
   N  14    7.9021     0.0000 
   C  15    6.9166     3.8794     0.0000 
   C  16    7.4204     6.5834     2.7041     0.0000 
   C  17    6.5915     1.3107     3.4285     6.0404     0.0000 
   C  18    8.6175     1.3000     5.1794     7.8834     2.2626     0.0000 
   C  19    8.6380     1.3106     3.4009     6.0247     2.2667     2.2626 
   C  20    8.1215     4.7029     1.3526     2.3577     4.5413     5.9679 
   C  21    8.3432     6.0372     2.3505     1.3566     5.7575     7.3151 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    3.8844     0.0000 
   C  21    5.2549     1.3708     0.0000 



ATOMIC CHARGES
   N   1   -0.2807031725
   C   2    0.2622195008
   C   3    0.1099128739
   O   4   -0.4327886201
   N   5   -0.1077214271
   C   6    0.0867568213
   C   7    0.0522167552
   C   8    0.1607269479
   N   9   -0.1333802604
   C  10    0.1613213295
   C  11    0.0972033382
   C  12    0.0391103505
  Cl  13   -0.0593917706
   N  14   -0.2702611534
   C  15    0.0179355466
   C  16    0.0388516158
   C  17    0.0739490481
   C  18    0.0896711732
   C  19    0.0896711732
   C  20    0.0014817294
   C  21    0.0032182004


BOND ANGLES
   3    1    6  Car  Npl  Car    119.826
   3    1   11  Car  Npl   C3    119.996
   6    1   11  Car  Npl   C3    120.178
   3    2    5  Car  Car  Nar    121.111
   3    2    4  Car  Car   O3    119.992
   4    2    5   O3  Car  Nar    118.897
   1    3    2  Npl  Car  Car    119.996
   2    3    7  Car  Car  Car    120.811
   1    3    7  Npl  Car  Car    119.193
   2    4    8  Car   O3  Car    119.833
   2    5    9  Car  Nar  Nar    119.341
   1    6    8  Npl  Car  Car    120.178
   1    6   15  Npl  Car  Car    119.189
   8    6   15  Car  Car  Car    120.633
   3    7   10  Car  Car  Car    119.945
   4    8    6   O3  Car  Car    120.175
   4    8   16   O3  Car  Car    118.894
   6    8   16  Car  Car  Car    120.931
   5    9   10  Nar  Nar  Car    119.548
   7   10    9  Car  Car  Nar    119.243
   9   10   13  Nar  Car   Cl    119.680
   7   10   13  Car  Car   Cl    121.077
   1   11   12  Npl   C3   C3    120.178
  11   12   17   C3   C3   C3    120.178
  17   14   18   C3   N3   C3    120.149
  17   14   19   C3   N3   C3    119.700
  18   14   19   C3   N3   C3    120.151
   6   15   20  Car  Car  Car    120.039
   8   16   21  Car  Car  Car    119.435
  12   17   14   C3   C3   N3    120.149
  15   20   21  Car  Car  Car    119.328
  16   21   20  Car  Car  Car    119.634


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