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6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine ID: AN-27388
CAS:784150-41-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1[nH]c2ncnc(Cl)c2c1	45789827
FORMULA: C6H3BrClN3
MASS: 232.4651
EXACT MASS: 230.9198868
INTERATOMIC DISTANCES

             Br   1     Cl   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    3.9411     0.0000 
   N   3    1.7763     3.3393     0.0000 
   N   4    3.5401     3.0000     1.8228     0.0000 
   N   5    4.2911     1.7320     2.9792     1.7320     0.0000 
   C   6    2.5788     1.7320     1.6117     1.7320     1.7320     0.0000 
   C   7    2.5788     2.6457     0.9941     1.0000     2.0000     1.0000 
   C   8    1.7764     2.1709     1.6095     2.5577     2.6956     0.9942 
   C   9    1.0000     3.1210     0.9940     2.5962     3.3000     1.6095 
   C  10    3.5401     1.0000     2.5576     2.0000     1.0000     1.0000 
   C  11    4.2911     2.6457     2.6956     1.0000     1.0000     2.0000 
   H  12    1.9694     2.0945     2.2072     3.1227     3.0069     1.4479 
   H  13    1.9693     3.9419     0.6200     2.0432     3.4394     2.2101 
   H  14    4.8667     3.1407     3.2152     1.4157     1.4158     2.6199 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6118     0.0000 
   C   9    1.6095     0.9941     0.0000 
   C  10    1.7320     1.8228     2.5962     0.0000 
   C  11    1.7320     2.9792     3.3000     1.7320     0.0000 
   H  12    2.2101     0.6200     1.4479     2.0433     3.4394     0.0000 
   H  13    1.4479     2.2072     1.4478     3.1226     3.0069     2.7881 
   H  14    2.2900     3.5979     3.8842     2.2900     0.6200     4.0585 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    3.4575     0.0000 



ATOMIC CHARGES
  Br   1   -0.0307618600
  Cl   2   -0.0612178523
   N   3   -0.3338072594
   N   4   -0.2178211141
   N   5   -0.2232437517
   C   6    0.0565497068
   C   7    0.1435707055
   C   8   -0.0177063797
   C   9    0.0851678414
   C  10    0.1416176025
   C  11    0.1199190819
   H  12    0.0651324180
   H  13    0.1678089455
   H  14    0.1047919156


BOND ANGLES
   7    3    9  Car  Nar  Car    108.103
   7    3   13  Car  Nar   HC    125.947
   9    3   13  Car  Nar   HC    125.950
   7    4   11  Car  Nar  Car    119.999
  10    5   11  Car  Nar  Car    120.001
   7    6    8  Car  Car  Car    107.854
   7    6   10  Car  Car  Car    120.001
   8    6   10  Car  Car  Car    132.146
   3    7    4  Nar  Car  Nar    132.151
   3    7    6  Nar  Car  Car    107.848
   4    7    6  Nar  Car  Car    120.001
   6    8    9  Car  Car  Car    108.094
   6    8   12  Car  Car   HC    125.952
   9    8   12  Car  Car   HC    125.953
   1    9    3   Br  Car  Nar    125.951
   1    9    8   Br  Car  Car    125.948
   3    9    8  Nar  Car  Car    108.101
   2   10    5   Cl  Car  Nar    120.001
   2   10    6   Cl  Car  Car    120.001
   5   10    6  Nar  Car  Car    119.999
   4   11    5  Nar  Car  Nar    120.001
   4   11   14  Nar  Car   HC    119.998
   5   11   14  Nar  Car   HC    120.002


TORSION ANGLES
   9    3    7    4    179.974
   9    3    7    6      0.026
  13    3    7    4      0.026
  13    3    7    6    179.974
   7    3    9    1    179.974
   7    3    9    8      0.026
  13    3    9    1      0.026
  13    3    9    8    179.974
  11    4    7    3    179.974
  11    4    7    6      0.026
   7    4   11    5      0.026
   7    4   11   14    179.974
  11    5   10    2    179.974
  11    5   10    6      0.026
  10    5   11    4      0.026
  10    5   11   14    179.974
   8    6    7    3      0.026
   8    6    7    4    179.974
  10    6    7    3    179.974
  10    6    7    4      0.026
   7    6    8    9      0.026
   7    6    8   12    179.974
  10    6    8    9    179.974
  10    6    8   12      0.026
   7    6   10    2    179.974
   7    6   10    5      0.026
   8    6   10    2      0.026
   8    6   10    5    179.974
   6    8    9    1    179.974
   6    8    9    3      0.026
  12    8    9    1      0.026
  12    8    9    3    179.974