Sign In Join Free

Products Information

1-(5-bromopyridin-2-yl)piperazine
1-(5-bromopyridin-2-yl)piperazine
ID: BP-11907
CAS:73406-97-0
Supplier:BroadPharm

Get a quote


SMILES:c1(N2CCNCC2)ncc(cc1)Br	
FORMULA: C9H12BrN3
MASS: 242.1157
EXACT MASS: 241.0214594
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5954     0.0000 
   N   3    0.6010     1.0375     0.0000 
   N   4    1.7975     1.2021     2.1629     0.0000 
   C   5    0.6000     1.0341     1.0398     2.1601     0.0000 
   C   6    1.0375     1.5821     0.5975     2.7461     1.1985     0.0000 
   C   7    1.1985     1.7939     1.0378     2.9960     1.0375     0.6000 
   C   8    1.0398     1.5831     1.2000     2.7474     0.6010     1.0378 
  Br   9    1.7995     2.3949     1.5863     3.5970     1.5869     1.0398 
   C  10    1.0375     0.6010     1.5877     1.0399     1.1964     2.0750 
   C  11    1.0341     0.6000     1.1964     1.0417     1.5825     1.7939 
   C  12    1.5831     1.0398     1.7974     0.6011     2.0740     2.3949 
   C  13    1.5862     1.0417     2.0792     0.6000     1.7975     2.6127 

              C   7      C   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5975     0.0000 
  Br   9    0.6010     1.0375     0.0000 
   C  10    2.1588     1.7974     2.7460     0.0000 
   C  11    2.1571     2.0740     2.7442     1.0398     0.0000 
   C  12    2.7442     2.6116     3.3362     1.2000     0.6010     0.0000 
   C  13    2.7461     2.3985     3.3382     0.6011     1.2021     1.0399 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1318068921
   N   2   -0.2902911658
   N   3   -0.2286529839
   N   4   -0.2144410570
   C   5    0.0348340268
   C   6    0.1069385516
   C   7    0.0538041475
   C   8    0.0111233466
  Br   9   -0.0473807758
   C  10    0.1109697944
   C  11    0.1109697944
   C  12    0.1101597146
   C  13    0.1101597146


BOND ANGLES
   2    1    3  Npl  Car  Nar    120.266
   2    1    5  Npl  Car  Car    119.790
   3    1    5  Nar  Car  Car    119.944
   1    2   10  Car  Npl   C3    120.266
   1    2   11  Car  Npl   C3    119.790
  10    2   11   C3  Npl   C3    119.944
   1    3    6  Car  Nar  Car    119.917
  12    4   13   C3   N3   C3    119.939
   1    5    8  Car  Car  Car    119.944
   3    6    7  Nar  Car  Car    120.140
   8    7    9  Car  Car   Br    119.917
   6    7    8  Car  Car  Car    120.140
   6    7    9  Car  Car   Br    119.944
   5    8    7  Car  Car  Car    119.917
   2   10   13  Npl   C3   C3    120.118
   2   11   12  Npl   C3   C3    119.944
   4   12   11   N3   C3   C3    120.118
   4   13   10   N3   C3   C3    119.939


TORSION ANGLES
  10    2    1    3    179.974
  10    2    1    5      0.026
  11    2    1    3      0.026
  11    2    1    5    179.974
   6    3    1    2    179.974
   6    3    1    5      0.026
  12    4   13   10      0.026
   8    5    1    2    179.974
   8    5    1    3      0.026
   7    6    3    1      0.026
   9    7    8    5    179.974
   6    7    8    5      0.026
   7    8    5    1      0.026
  13   10    2    1    179.974
  13   10    2   11      0.026
  12   11    2    1    179.974
  12   11    2   10      0.026
   4   12   11    2      0.026
   4   13   10    2      0.026
  13    4   12   11      0.026
   3    6    7    8      0.026
   3    6    7    9    179.974