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(2-methyl-4-pyridyl)boronic acid hydrochloride
(2-methyl-4-pyridyl)boronic acid hydrochloride ID: AN-26965
CAS:861905-97-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.OB(O)c1cc(ncc1)C	46739024
FORMULA: C6H9BClNO2
MASS: 173.4052
EXACT MASS: 173.0414866
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.2049     0.0000 
   O   3    4.6968     1.7320     0.0000 
   N   4    3.7359     3.6055     3.6055     0.0000 
   C   5    3.4337     1.7320     1.7320     2.0000     0.0000 
   C   6    4.3942     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    4.2692     2.6457     2.0000     1.7320     1.0000     1.0000 
   C   8    2.5373     2.0000     2.6457     1.7320     1.0000     2.0000 
   C   9    5.3615     4.3589     3.6056     1.7321     2.6458     1.0001 
   C  10    2.7425     3.0000     3.4641     1.0000     1.7320     1.7320 
   B  11    3.7023     1.0000     1.0000     3.0000     1.0000     2.6457 
   H  12    4.8135     2.8292     1.7733     2.2901     1.4158     1.4158 
   H  13    2.0179     1.7733     2.8292     2.2901     1.4158     2.6200 
   H  14    5.5370     4.1517     3.1879     2.1115     2.5121     1.1767 
   H  15    5.9666     4.9340     4.0601     2.2901     3.2380     1.6200 
   H  16    5.2537     4.6403     4.0750     1.5201     2.9083     1.1766 
   H  17    2.4139     3.3533     4.0130     1.4158     2.2901     2.2901 
   H  18    3.6173     0.6200     1.8396     4.2100     2.2901     4.0130 
   H  19    4.9872     1.8396     0.6200     4.2100     2.2901     3.6200 
   H  20    1.0000     4.0430     5.6212     4.6651     4.4268     5.3710 

              C   7      C   8      C   9      C  10      B  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7321     3.0000     0.0000 
   C  10    2.0000     1.0000     2.6458     0.0000 
   B  11    1.7320     1.7320     3.4641     2.6457     0.0000 
   H  12    0.6201     2.2901     1.8397     2.6200     1.8397     0.0000 
   H  13    2.2901     0.6201     3.6201     1.4158     1.8397     2.8060 
   H  14    1.5201     3.0634     0.6201     2.9083     3.1995     1.4244 
   H  15    2.2901     3.6200     0.6200     3.2380     4.0130     2.2901 
   H  16    2.1114     3.0634     0.6200     2.5121     3.8121     2.3470 
   H  17    2.6200     1.4158     3.1409     0.6201     3.1408     3.2401 
   H  18    3.1407     2.6200     4.8708     3.6200     1.4158     3.2380 
   H  19    2.6200     3.1407     4.2101     4.0130     1.4158     2.3716 
   H  20    5.2692     3.5372     6.3258     3.6872     4.6382     5.8122 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.6728     0.0000 
   H  15    4.2400     0.8769     0.0000 
   H  16    3.6728     1.2400     0.8768     0.0000 
   H  17    1.6200     3.4625     3.7059     2.9171     0.0000 
   H  18    2.3716     4.6146     5.4271     5.1887     3.9665     0.0000 
   H  19    3.2380     3.7711     4.6469     4.6900     4.5380     1.7320 
   H  20    3.0120     6.5229     6.9242     6.1848     3.2904     4.3770 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    5.8660     0.0000 



ATOMIC CHARGES
  Cl   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   N   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   B  11    0.0000000000
   H  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000


BOND ANGLES
  11    2   18   B2   O3   HO    120.001
  11    3   19   B2   O3   HO    120.001
   6    4   10  Car  Nar  Car    119.999
   7    5    8  Car  Car  Car    119.999
   7    5   11  Car  Car   B2    120.001
   8    5   11  Car  Car   B2    120.001
   4    6    7  Nar  Car  Car    120.001
   4    6    9  Nar  Car   C3    120.001
   7    6    9  Car  Car   C3    119.998
   5    7    6  Car  Car  Car    120.001
   5    7   12  Car  Car   HC    120.002
   6    7   12  Car  Car   HC    119.997
   5    8   10  Car  Car  Car    120.001
   5    8   13  Car  Car   HC    120.002
  10    8   13  Car  Car   HC    119.997
   6    9   14  Car   C3   HC     89.999
   6    9   15  Car   C3   HC    179.974
   6    9   16  Car   C3   HC     89.996
  14    9   15   HC   C3   HC     90.005
  14    9   16   HC   C3   HC    179.974
  15    9   16   HC   C3   HC     90.000
   4   10    8  Nar  Car  Car    120.001
   4   10   17  Nar  Car   HC    120.002
   8   10   17  Car  Car   HC    119.997
   2   11    3   O3   B2   O3    119.999
   2   11    5   O3   B2  Car    120.001
   3   11    5   O3   B2  Car    120.001


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