Sign In Join Free

Products Information

4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE
4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE
ID: BP-12124
CAS:269410-08-4
Supplier:BroadPharm

Get a quote


SMILES:B1(c2c[nH]nc2)OC(C(O1)(C)C)(C)C	
FORMULA: C9H15BN2O2
MASS: 194.0386
EXACT MASS: 194.1226581
INTERATOMIC DISTANCES

              B   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.4118     0.0000 
   O   3    1.4013     2.5172     0.0000 
   O   4    1.3569     2.4581     2.2294     0.0000 
   C   5    2.2184     3.5923     1.3625     2.2102     0.0000 
   C   6    2.2048     3.5699     2.2155     1.3625     1.3638     0.0000 
   N   7    3.7301     2.3523     4.5412     4.7887     5.7951     5.9180 
   C   8    2.4956     1.4067     3.8092     2.9930     4.6939     4.3195 
   N   9    3.6827     2.3222     4.8310     4.3933     5.8963     5.6854 
   C  10    2.5829     1.4477     3.1690     3.8262     4.4728     4.7792 
   C  11    3.7058     5.0998     2.8314     3.3778     1.5204     2.0949 
   C  12    3.5790     4.8720     2.3864     3.6624     1.4612     2.6192 
   C  13    3.6363     4.8842     3.7986     2.4334     2.7773     1.5851 
   C  14    3.7256     5.0803     3.5572     2.7395     2.3368     1.5209 

              N   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.3224     0.0000 
   N   9    1.4280     1.4387     0.0000 
   C  10    1.4292     2.2831     2.2890     0.0000 
   C  11    7.3151     6.1366     7.3879     5.9832     0.0000 
   C  12    6.9144     6.0746     7.1942     5.5178     1.0932     0.0000 
   C  13    7.2219     5.3319     6.7634     6.2081     2.7171     3.6393 
   C  14    7.4317     5.7301     7.1318     6.2985     1.9168     2.9182 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8719     0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   N   7    0.0000000000
   C   8    0.0000000000
   N   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000


BOND ANGLES
   2    1    3  Car   B2   O3    126.965
   2    1    4  Car   B2   O3    125.185
   3    1    4   O3   B2   O3    107.850
   1    2    8   B2  Car  Car    124.606
   1    2   10   B2  Car  Car    129.175
   8    2   10  Car  Car  Car    106.218
   1    3    5   B2   O3   C3    106.765
   1    4    6   B2   O3   C3    108.341
   3    5   11   O3   C3   C3    158.286
   3    5   12   O3   C3   C3    115.323
   3    5    6   O3   C3   C3    108.711
  11    5   12   C3   C3   C3     42.963
   6    5   11   C3   C3   C3     93.003
   6    5   12   C3   C3   C3    135.965
   4    6   13   O3   C3   C3    111.062
   4    6   14   O3   C3   C3    143.585
   4    6    5   O3   C3   C3    108.333
  13    6   14   C3   C3   C3     32.523
   5    6   13   C3   C3   C3    140.606
   5    6   14   C3   C3   C3    108.082
   9    7   10  Nar  Nar  Car    106.479
   2    8    9  Car  Car  Nar    109.391
   7    9    8  Nar  Nar  Car    108.214
   2   10    7  Car  Car  Nar    109.698


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