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Buspirone hydrochloride
Buspirone hydrochloride ID: B187368
CAS:33386-08-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)CC2(CC1=O)CCCC2)CCCCN1CCN(c2ncccn2)CC1.Cl	
FORMULA: C21H32ClN5O2
MASS: 421.9641
EXACT MASS: 421.2244530
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8321     0.0000 
   C   3    0.8233     1.4375     0.0000 
   C   4    5.8000     6.2510     6.2527     0.0000 
   N   5    4.9667     5.4242     5.4256     0.8333     0.0000 
   C   6    1.6583     1.4388     1.4414     7.4583     6.6250     0.0000 
   C   7    1.4352     1.6637     0.8333     7.0813     6.2527     0.8341 
   C   8    1.4384     0.8292     1.6646     7.0760     6.2479     0.8346 
   N   9    3.3125     3.7932     3.7902     2.4875     1.6542     4.9709 
   N  10    6.2450     6.6125     6.7684     0.8228     1.4301     7.8936 
   N  11    6.2547     6.7777     6.6250     0.8305     1.4393     7.9053 
   O  12    1.4292     2.1910     0.8228     5.9805     5.1751     2.1911 
   O  13    1.4376     0.8275     2.1916     5.9644     5.1597     2.1960 
   C  14    4.6115     5.1700     4.9667     1.4393     0.8305     6.2561 
   C  15    4.6048     4.9583     5.1619     1.4388     0.8254     6.2472 
   C  16    3.7957     4.3817     4.1375     2.1980     1.4379     5.4342 
   C  17    3.7917     4.1333     4.3747     2.1939     1.4316     5.4281 
   C  18    0.8292     1.4364     1.4295     4.9708     4.1375     2.4876 
  Cl  19    8.7042     9.1393     9.1465     2.9043     3.7376    10.3625 
   C  20    7.4500     7.8917     7.8947     1.6500     2.4833     9.1083 
   C  21    2.4875     2.9882     2.9833     3.3125     2.4792     4.1459 
   C  22    7.0665     7.5775     7.4417     1.4250     2.1848     8.7187 
   C  23    7.0652     7.4375     7.5769     1.4229     2.1835     8.7157 
   C  24    2.3014     1.8065     2.2475     8.0378     7.2074     0.8322 
   C  25    2.1939     2.2010     1.6625     7.9068     7.0772     0.8362 
   C  26    1.4388     1.6583     2.1896     4.6061     3.7852     2.9914 
   C  27    2.1939     2.4833     2.8668     3.7933     2.9792     3.7984 
   C  28    2.9371     2.7821     2.4812     8.7039     7.8723     1.3466 
   C  29    2.9889     2.6037     2.7507     8.7798     7.9471     1.3451 

              C   7      C   8      N   9      N  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4458     0.0000 
   N   9    4.6117     4.6107     0.0000 
   N  10    7.5851     7.4417     2.9812     0.0000 
   N  11    7.4583     7.5914     2.9862     1.4375     0.0000 
   O  12    1.4301     2.4874     3.6104     6.5713     6.2605     0.0000 
   O  13    2.4911     1.4347     3.6045     6.2340     6.5663     2.8668 
   C  14    5.8000     5.9725     1.4316     2.1884     1.6583     4.6165 
   C  15    5.9674     5.7876     1.4321     1.6542     2.1951     5.0346 
   C  16    4.9708     5.1735     0.8269     2.8679     2.4875     3.7984 
   C  17    5.1699     4.9626     0.8305     2.4792     2.8709     4.3019 
   C  18    2.1926     2.1943     2.4833     5.4226     5.4313     1.6529 
  Cl  19    9.9773     9.9669     5.3918     2.5928     2.6021     8.8330 
   C  20    8.7249     8.7184     4.1375     1.4352     1.4342     7.5940 
   C  21    3.7984     3.7989     0.8250     3.7868     3.7925     2.8699 
   C  22    8.2750     8.3943     3.7844     1.6574     0.8167     7.0726 
   C  23    8.3968     8.2667     3.7868     0.8250     1.6533     7.3562 
   C  24    1.6570     0.9801     5.5626     8.4171     8.5338     3.0187 
   C  25    0.8292     1.6709     5.4328     8.4009     8.2875     2.1874 
   C  26    2.8740     2.4876     2.1862     4.9542     5.1665     2.4840 
   C  27    3.6136     3.3126     1.4342     4.1292     4.3801     2.9878 
   C  28    1.6510     2.0827     6.2222     9.1772     9.1019     3.0141 
   C  29    1.9975     1.7938     6.2947     9.1890     9.2431     3.4276 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    5.0303     0.0000 
   C  15    4.5957     1.4333     0.0000 
   C  16    4.2985     0.8292     1.6574     0.0000 
   C  17    3.7834     1.6559     0.8250     1.4375     0.0000 
   C  18    1.6570     3.7941     3.7884     2.9852     2.9822     0.0000 
  Cl  19    8.8057     4.2172     4.2100     5.0360     5.0259     7.8751 
   C  20    7.5751     2.9852     2.9852     3.7957     3.7917     6.6208 
   C  21    2.8685     2.1861     2.1848     1.4301     1.4321     1.6583 
   C  22    7.3424     2.4750     2.8637     3.3042     3.6017     6.2418 
   C  23    7.0541     2.8622     2.4792     3.6050     3.3042     6.2413 
   C  24    2.3659     6.9017     6.7629     6.0918     5.9380     3.1078 
   C  25    2.9967     6.6292     6.7756     5.8000     5.9715     2.9893 
   C  26    1.4342     3.6034     3.3000     2.8643     2.4750     0.8311 
   C  27    2.1862     2.8658     2.4750     2.1911     1.6500     1.4372 
   C  28    3.5087     7.4441     7.5411     6.6153     6.7288     3.7548 
   C  29    3.2012     7.5970     7.5368     6.7767     6.7132     3.8154 

             Cl  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
  Cl  19    0.0000 
   C  20    1.2544     0.0000 
   C  21    6.2168     4.9625     0.0000 
   C  22    1.8352     0.8383     4.5972     0.0000 
   C  23    1.8106     0.8275     4.5992     1.4375     0.0000 
   C  24   10.9336     9.6832     4.7442     9.3410     9.2420     0.0000 
   C  25   10.8044     9.5516     4.6159     9.1042     9.2150     1.3528 
   C  26    7.4858     6.2408     1.4342     5.9553     5.7792     3.4634 
   C  27    6.6648     5.4220     0.8341     5.1585     4.9542     4.2882 
   C  28   11.6053    10.3515     5.4006     9.9185     9.9952     1.3514 
   C  29   11.6821    10.4290     5.4707    10.0553    10.0132     0.8372 

              C  25      C  26      C  27      C  28      C  29
              -------------------------------------------------------
   C  25    0.0000 
   C  26    3.6175     0.0000 
   C  27    4.3878     0.8250     0.0000 
   C  28    0.8311     4.3222     5.1175     0.0000 
   C  29    1.3454     4.2463     5.0679     0.8296     0.0000 



ATOMIC CHARGES
   N   1   -0.2299271625
   C   2    0.2313261379
   C   3    0.2313261379
   C   4    0.2202789343
   N   5   -0.2753445708
   C   6    0.0172810291
   C   7    0.0861453583
   C   8    0.0861453583
   N   9   -0.2697865252
   N  10   -0.2120831723
   N  11   -0.2120831723
   O  12   -0.2744654700
   O  13   -0.2744654700
   C  14    0.1109430795
   C  15    0.1109430795
   C  16    0.0939087594
   C  17    0.0939087594
   C  18    0.1009138176
  Cl  19    0.0000000000
   C  20    0.0414482572
   C  21    0.0722517578
   C  22    0.1034348822
   C  23    0.1034348822
   C  24    0.0009574055
   C  25    0.0009574055
   C  26    0.0234027127
   C  27    0.0190975792
   C  28    0.0000251046
   C  29    0.0000251046


BOND ANGLES
   2    1    3   C2  Nam   C2    120.544
   2    1   18   C2  Nam   C3    119.677
   3    1   18   C2  Nam   C3    119.778
   1    2    8  Nam   C2   C3    119.961
   1    2   13  Nam   C2   O2    120.047
   8    2   13   C3   C2   O2    119.992
   1    3    7  Nam   C2   C3    120.069
   1    3   12  Nam   C2   O2    120.510
   7    3   12   C3   C2   O2    119.422
   5    4   10  Npl  Car  Nar    119.422
   5    4   11  Npl  Car  Nar    119.782
  10    4   11  Nar  Car  Nar    120.796
   4    5   15  Car  Npl   C3    120.321
   4    5   14  Car  Npl   C3    119.782
  14    5   15   C3  Npl   C3    119.897
   7    6   24   C3   C3   C3    167.882
   7    6   25   C3   C3   C3     59.527
   7    6    8   C3   C3   C3    120.085
  24    6   25   C3   C3   C3    108.356
   8    6   24   C3   C3   C3     72.032
   8    6   25   C3   C3   C3    179.612
   3    7    6   C2   C3   C3    119.638
   2    8    6   C2   C3   C3    119.703
  16    9   21   C3   N3   C3    119.923
  17    9   21   C3   N3   C3    119.782
  16    9   17   C3   N3   C3    120.296
   4   10   23  Car  Nar  Car    119.422
   4   11   22  Car  Nar  Car    119.782
   5   14   16  Npl   C3   C3    120.072
   5   15   17  Npl   C3   C3    120.321
   9   16   14   N3   C3   C3    119.633
   9   17   15   N3   C3   C3    119.782
   1   18   26  Nam   C3   C3    120.128
  22   20   23  Car  Car  Car    119.303
   9   21   27   N3   C3   C3    119.638
  11   22   20  Nar  Car  Car    120.131
  10   23   20  Nar  Car  Car    120.566
   6   24   29   C3   C3   C3    107.361
   6   25   28   C3   C3   C3    107.734
  18   26   27   C3   C3   C3    120.419
  21   27   26   C3   C3   C3    119.638
  25   28   29   C3   C3   C3    108.209
  24   29   28   C3   C3   C3    108.340


TORSION ANGLES
   8    2    1    3      0.026
   8    2    1   18    179.974
  13    2    1    3    179.974
  13    2    1   18      0.026
   7    3    1    2      0.026
   7    3    1   18    179.974
  12    3    1    2    179.974
  12    3    1   18      0.026
  10    4    5   15      0.026
  10    4    5   14    179.974
  11    4    5   15    179.974
  11    4    5   14      0.026
   4    5   15   17    179.974
  14    5   15   17      0.026
  24    6    7    3    179.974
  25    6    7    3    179.974
   8    6    7    3      0.026
   6    7    3    1      0.026
   6    7    3   12    179.974
   6    8    2    1      0.026
   6    8    2   13    179.974
  16    9   21   27    179.974
  17    9   21   27      0.026
  23   10    4    5    179.974
  23   10    4   11      0.026
  22   11    4    5    179.974
  22   11    4   10      0.026
   5   14   16    9      0.026
   5   15   17    9      0.026
  14   16    9   21    179.974
  14   16    9   17      0.026
  15   17    9   21    179.974
  15   17    9   16      0.026
  26   18    1    2      0.026
  26   18    1    3    179.974
  23   20   22   11      0.026
   9   21   27   26    179.974
  20   22   11    4      0.026
  20   23   10    4      0.026
  29   24    6    7      0.026
  29   24    6   25      0.026
  29   24    6    8    179.974
  28   25    6    7    179.974
  28   25    6   24      0.026
  28   25    6    8    179.974
  27   26   18    1    179.974
  21   27   26   18      0.026
  29   28   25    6      0.026
  28   29   24    6      0.026
   2    8    6    7      0.026
   2    8    6   24    179.974
   2    8    6   25      0.026
  25   28   29   24      0.026
  16   14    5    4    179.974
  16   14    5   15      0.026
  10   23   20   22      0.026