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5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole ID: AN-4513
CAS:862723-42-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C(C(OB1c1cc2c([nH]nc2)cc1)(C)C)(C)C	17750469
FORMULA: C13H17BN2O2
MASS: 244.0973
EXACT MASS: 244.1383082
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6181     0.0000 
   N   3    4.5989     4.6719     0.0000 
   N   4    4.6789     5.0762     0.9940     0.0000 
   C   5    1.0000     1.6181     5.5184     5.6570     0.0000 
   C   6    1.6181     1.0000     5.5561     5.8649     1.0001     0.0000 
   C   7    1.4142     2.5876     5.9507     5.9282     1.0000     1.9754 
   C   8    1.9754     2.3495     6.5172     6.6505     1.0000     1.4143 
   C   9    2.5876     1.4142     6.0518     6.4881     1.9754     0.9999 
   C  10    2.3495     1.9754     6.5492     6.8282     1.4142     1.0000 
   C  11    1.7820     1.7819     2.9792     3.3000     2.5877     2.5876 
   C  12    2.0886     2.6767     2.5575     2.5961     3.0609     3.3318 
   C  13    2.6767     2.0885     2.6956     3.3000     3.3318     3.0608 
   C  14    3.0883     3.5128     1.6117     1.6094     4.0555     4.2636 
   C  15    3.6779     3.6779     0.9941     1.6094     4.5664     4.5663 
   C  16    3.5129     3.0883     1.8227     2.5961     4.2637     4.0554 
   C  17    3.8379     4.4628     1.6095     0.9941     4.8335     5.1545 
   B  18    1.0001     0.9999     3.9773     4.2473     1.6181     1.6181 
   H  19    1.9038     2.7749     6.4948     6.5127     1.1765     1.9757 
   H  20    1.9038     3.1982     6.2841     6.1722     1.6200     2.5896 
   H  21    2.1610     2.0691     6.5190     6.7437     1.1766     1.0698 
   H  22    2.5895     2.8851     7.1366     7.2673     1.6199     1.9038 
   H  23    1.9757     2.7437     6.5741     6.6142     1.1766     1.9038 
   H  24    2.5417     1.0698     5.5482     6.0424     2.1609     1.1765 
   H  25    3.1982     1.9039     6.4186     6.9191     2.5896     1.6199 
   H  26    2.7750     1.9039     6.5755     6.9606     1.9757     1.1766 
   H  27    2.7437     1.9757     6.6450     7.0081     1.9038     1.1766 
   H  28    2.8851     2.5895     7.1658     7.4303     1.9037     1.6199 
   H  29    2.0692     2.1610     6.5113     6.7010     1.0697     1.1766 
   H  30    1.0697     2.5417     5.4229     5.3516     1.1766     2.1610 
   H  31    1.8744     2.8378     3.0271     2.8921     2.8744     3.3269 
   H  32    2.8379     1.8744     3.2152     3.8842     3.3269     2.8744 
   H  33    4.0544     3.4493     1.9872     2.8921     4.7471     4.4416 
   H  34    3.8881     4.7188     2.2072     1.4479     4.8869     5.3199 
   H  35    5.1224     5.0572     0.6200     1.4478     6.0136     5.9794 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1755     0.0000 
   C   9    2.9021     2.0698     0.0000 
   C  10    2.0698     1.0001     1.1755     0.0000 
   C  11    3.1962     3.5740     3.1962     3.5740     0.0000 
   C  12    3.3987     4.0555     4.0715     4.2636     1.0001     0.0000 
   C  13    4.0715     4.2636     3.3986     4.0554     1.0000     1.7321 
   C  14    4.3871     5.0522     4.9267     5.2207     1.7321     1.0000 
   C  15    5.0604     5.5614     5.0604     5.5614     2.0000     1.7320 
   C  16    4.9268     5.2208     4.3871     5.0522     1.7321     2.0000 
   C  17    5.0173     5.8116     5.8717     6.0811     2.6956     1.8227 
   B  18    2.3495     2.5877     2.3495     2.5876     1.0000     1.7321 
   H  19    0.6199     0.7662     2.7739     1.7624     3.6610     3.9572 
   H  20    0.6200     1.6196     3.4970     2.5894     3.6610     3.7294 
   H  21    1.7163     0.6201     1.4997     0.3800     3.5409     4.1575 
   H  22    1.6195     0.6200     2.3506     1.1767     4.1888     4.6732 
   H  23    0.7662     0.6200     2.6623     1.6200     3.7119     4.0469 
   H  24    3.1493     2.4962     0.6199     1.7162     2.7925     3.7285 
   H  25    3.4970     2.5893     0.6200     1.6195     3.6610     4.5801 
   H  26    2.7739     1.7624     0.6201     0.7661     3.6610     4.4746 
   H  27    2.6623     1.6200     0.7662     0.6200     3.7118     4.5008 
   H  28    2.3505     1.1766     1.6196     0.6200     4.1887     4.8550 
   H  29    1.4997     0.3800     1.7163     0.6201     3.5409     4.1072 
   H  30    0.6200     1.7163     3.1494     2.4962     2.7925     2.8655 
   H  31    3.0383     3.8367     4.1682     4.1864     1.4158     0.6200 
   H  32    4.1682     4.1864     3.0382     3.8366     1.4158     2.2901 
   H  33    5.4628     5.6773     4.6581     5.4246     2.2901     2.6200 
   H  34    4.9456     5.8342     6.1061     6.2014     3.0069     2.0432 
   H  35    6.4957     7.0077     6.4035     6.9783     3.4394     3.1226 

              C  13      C  14      C  15      C  16      C  17      B  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.7321     1.0000     0.0000 
   C  16    1.0001     1.7320     1.0000     0.0000 
   C  17    2.9792     0.9941     1.6118     2.5576     0.0000 
   B  18    1.7320     2.6458     3.0000     2.6458     3.5497     0.0000 
   H  19    4.4746     4.9532     5.5815     5.3756     5.6151     2.7437 
   H  20    4.5801     4.6891     5.4371     5.3904     5.2249     2.8852 
   H  21    4.1071     5.1344     5.5402     5.0938     5.9604     2.5417 
   H  22    4.8550     5.6707     6.1791     5.8214     6.4213     3.1982 
   H  23    4.5007     5.0453     5.6510     5.4162     5.7263     2.7749 
   H  24    2.8655     4.5186     4.5641     3.8377     5.4880     2.0692 
   H  25    3.7293     5.3904     5.4370     4.6891     6.3549     2.8851 
   H  26    3.9571     5.3756     5.5815     4.9533     6.2933     2.7437 
   H  27    4.0468     5.4161     5.6510     5.0453     6.3224     2.7749 
   H  28    4.6731     5.8214     6.1791     5.6707     6.6663     3.1981 
   H  29    4.1575     5.0938     5.5402     5.1345     5.8955     2.5417 
   H  30    3.7284     3.8376     4.5641     4.5186     4.4254     2.0692 
   H  31    2.2901     1.4158     2.2901     2.6200     1.9871     1.8397 
   H  32    0.6200     2.6200     2.2901     1.4158     3.5979     1.8397 
   H  33    1.4158     2.2901     1.4158     0.6200     3.0272     3.1408 
   H  34    3.4394     1.4479     2.2101     3.1226     0.6200     3.7576 
   H  35    3.0069     2.2100     1.4478     2.0431     2.2072     4.4380 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.3832     2.2177     0.0000 
   H  22    1.0474     1.9044     0.8769     0.0000 
   H  23    0.1724     1.0474     1.2400     0.8768     0.0000 
   H  24    3.1325     3.7653     1.9895     2.8641     3.0450     0.0000 
   H  25    3.3241     4.0814     1.9845     2.7764     3.1999     0.8768 
   H  26    2.5189     3.3241     1.1439     1.9016     2.3816     1.2400 
   H  27    2.3816     3.1999     1.0000     1.7346     2.2400     1.3831 
   H  28    1.9016     2.7764     0.7272     1.0001     1.7346     2.2176 
   H  29    1.1439     1.9846     0.2400     0.7272     1.0000     2.1787 
   H  30    1.2400     0.8769     2.1788     2.2176     1.3832     3.2853 
   H  31    3.6304     3.2919     4.0279     4.4416     3.7396     3.9077 
   H  32    4.4997     4.7211     3.9434     4.7470     4.5022     2.4600 
   H  33    5.8843     5.9479     5.5006     6.2649     5.9141     4.0754 
   H  34    5.5585     5.0815     6.0450     6.4295     5.6835     5.7714 
   H  35    7.0251     6.8512     6.9726     7.6247     7.0969     5.8703 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.0474     0.1723     0.0000 
   H  28    1.9043     1.0473     0.8768     0.0000 
   H  29    2.2177     1.3832     1.2400     0.8768     0.0000 
   H  30    3.7653     3.1326     3.0450     2.8641     1.9896     0.0000 
   H  31    4.7211     4.4998     4.5022     4.7470     3.9434     2.4600 
   H  32    3.2919     3.6304     3.7396     4.4416     4.0279     3.9076 
   H  33    4.8913     5.2496     5.3564     6.0368     5.5615     5.0820 
   H  34    6.6226     6.4831     6.4963     6.7645     5.9567     4.3347 
   H  35    6.7281     6.9513     7.0319     7.5978     6.9797     5.9838 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    3.2400     1.6200     0.0000 
   H  34    2.0175     4.0585     3.6199     0.0000 
   H  35    3.6199     3.4575     2.0175     2.7881     0.0000 



ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   N   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
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   B  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000


BOND ANGLES
   5    1   18   C3   O3   B2    107.997
   6    2   18   C3   O3   B2    108.006
   4    3   15  Nar  Nar  Car    108.101
   4    3   35  Nar  Nar   HC    125.950
  15    3   35  Car  Nar   HC    125.949
   3    4   17  Nar  Nar  Car    108.101
   1    5    6   O3   C3   C3    107.999
   1    5    7   O3   C3   C3     89.999
   1    5    8   O3   C3   C3    161.998
   6    5    7   C3   C3   C3    162.002
   6    5    8   C3   C3   C3     90.003
   7    5    8   C3   C3   C3     71.999
   2    6    5   O3   C3   C3    107.997
   2    6    9   O3   C3   C3     90.004
   2    6   10   O3   C3   C3    162.005
   5    6    9   C3   C3   C3    161.998
   5    6   10   C3   C3   C3     89.997
   9    6   10   C3   C3   C3     72.001
   5    7   19   C3   C3   HC     90.001
   5    7   20   C3   C3   HC    179.974
   5    7   30   C3   C3   HC     90.001
  19    7   20   HC   C3   HC     89.998
  19    7   30   HC   C3   HC    179.974
  20    7   30   HC   C3   HC     90.000
   5    8   21   C3   C3   HC     89.996
   5    8   22   C3   C3   HC    179.974
   5    8   23   C3   C3   HC     89.999
  21    8   22   HC   C3   HC     90.005
  21    8   23   HC   C3   HC    179.974
  22    8   23   HC   C3   HC     90.000
   6    9   24   C3   C3   HC     90.002
   6    9   25   C3   C3   HC    179.974
   6    9   26   C3   C3   HC     89.999
  24    9   25   HC   C3   HC     90.006
  24    9   26   HC   C3   HC    179.974
  25    9   26   HC   C3   HC     89.993
   6   10   27   C3   C3   HC     90.001
   6   10   28   C3   C3   HC    179.974
   6   10   29   C3   C3   HC     90.004
  27   10   28   HC   C3   HC     90.000
  27   10   29   HC   C3   HC    179.974
  28   10   29   HC   C3   HC     89.995
  12   11   13  Car  Car  Car    119.998
  12   11   18  Car  Car   B2    120.001
  13   11   18  Car  Car   B2    120.001
  11   12   14  Car  Car  Car    120.001
  11   12   31  Car  Car   HC    119.998
  14   12   31  Car  Car   HC    120.001
  11   13   16  Car  Car  Car    119.998
  11   13   32  Car  Car   HC    120.002
  16   13   32  Car  Car   HC    120.000
  12   14   15  Car  Car  Car    120.001
  12   14   17  Car  Car  Car    132.144
  15   14   17  Car  Car  Car    107.855
   3   15   14  Nar  Car  Car    107.850
   3   15   16  Nar  Car  Car    132.149
  14   15   16  Car  Car  Car    120.001
  13   16   15  Car  Car  Car    120.001
  13   16   33  Car  Car   HC    119.998
  15   16   33  Car  Car   HC    120.001
   4   17   14  Nar  Car  Car    108.092
   4   17   34  Nar  Car   HC    125.953
  14   17   34  Car  Car   HC    125.954
   1   18    2   O3   B2   O3    108.001
   1   18   11   O3   B2  Car    125.999
   2   18   11   O3   B2  Car    126.000


TORSION ANGLES
  18    1    5    6      0.026
  18    1    5    7    179.974
  18    1    5    8    179.974
   5    1   18    2      0.026
   5    1   18   11    179.974
  18    2    6    5      0.026
  18    2    6    9    179.974
  18    2    6   10    179.974
   6    2   18    1      0.026
   6    2   18   11    179.974
  15    3    4   17      0.026
  35    3    4   17    179.974
   4    3   15   14      0.026
   4    3   15   16    179.974
  35    3   15   14    179.974
  35    3   15   16      0.026
   3    4   17   14      0.026
   3    4   17   34    179.974
   1    5    6    2      0.026
   1    5    6    9    179.974
   1    5    6   10    179.974
   7    5    6    2    179.974
   7    5    6    9      0.026
   7    5    6   10      0.026
   8    5    6    2    179.974
   8    5    6    9      0.026
   8    5    6   10      0.026
   1    5    7   19    179.974
   1    5    7   20    179.974
   1    5    7   30      0.026
   6    5    7   19      0.026
   6    5    7   20      0.026
   6    5    7   30    179.974
   8    5    7   19      0.026
   8    5    7   20      0.026
   8    5    7   30    179.974
   1    5    8   21    179.974
   1    5    8   22      0.026
   1    5    8   23      0.026
   6    5    8   21      0.026
   6    5    8   22    179.974
   6    5    8   23    179.974
   7    5    8   21    179.974
   7    5    8   22      0.026
   7    5    8   23      0.026
   2    6    9   24      0.026
   2    6    9   25    179.974
   2    6    9   26    179.974
   5    6    9   24    179.974
   5    6    9   25      0.026
   5    6    9   26      0.026
  10    6    9   24    179.974
  10    6    9   25      0.026
  10    6    9   26      0.026
   2    6   10   27      0.026
   2    6   10   28    179.974
   2    6   10   29    179.974
   5    6   10   27    179.974
   5    6   10   28      0.026
   5    6   10   29      0.026
   9    6   10   27      0.026
   9    6   10   28    179.974
   9    6   10   29    179.974
  13   11   12   14      0.026
  13   11   12   31    179.974
  18   11   12   14    179.974
  18   11   12   31      0.026
  12   11   13   16      0.026
  12   11   13   32    179.974
  18   11   13   16    179.974
  18   11   13   32      0.026
  12   11   18    1      0.026
  12   11   18    2    179.974
  13   11   18    1    179.974
  13   11   18    2      0.026
  11   12   14   15      0.026
  11   12   14   17    179.974
  31   12   14   15    179.974
  31   12   14   17      0.026
  11   13   16   15      0.026
  11   13   16   33    179.974
  32   13   16   15    179.974
  32   13   16   33      0.026
  12   14   15    3    179.974
  12   14   15   16      0.026
  17   14   15    3      0.026
  17   14   15   16    179.974
  12   14   17    4    179.974
  12   14   17   34      0.026
  15   14   17    4      0.026
  15   14   17   34    179.974
   3   15   16   13    179.974
   3   15   16   33      0.026
  14   15   16   13      0.026
  14   15   16   33    179.974