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methyl 6-(hydroxymethyl)pyridine-3-carboxylate
methyl 6-(hydroxymethyl)pyridine-3-carboxylate ID: AN-40261
CAS:56026-36-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)c1ccc(nc1)CO)C	789414
FORMULA: C8H9NO3
MASS: 167.1620
EXACT MASS: 167.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.2915     0.0000 
   O   3    1.7320     5.0001     0.0000 
   N   4    3.0000     2.6458     3.4641     0.0000 
   C   5    3.6055     1.7321     3.6056     1.0000     0.0000 
   C   6    1.7321     3.6055     1.7321     1.7320     2.0000     0.0000 
   C   7    3.4641     2.0000     3.0000     1.7320     1.0000     1.7320 
   C   8    2.6458     3.0000     2.0000     2.0000     1.7320     1.0000 
   C   9    4.5826     1.0001     4.5826     1.7320     1.0000     2.9999 
   C  10    2.0000     3.4641     2.6458     1.0000     1.7320     1.0000 
   C  11    1.0000     4.5826     1.0000     2.6458     3.0000     1.0001 
   C  12    1.0000     6.2450     2.0000     4.0000     4.5826     2.6458 
   H  13    4.0131     1.7732     3.3533     2.2901     1.4158     2.2901 
   H  14    2.8292     3.3533     1.7733     2.6200     2.2901     1.4158 
   H  15    5.1246     1.0813     5.1958     2.1829     1.5968     3.5889 
   H  16    4.3998     1.5968     4.6340     1.4156     1.0813     2.9561 
   H  17    1.7732     4.0131     2.8292     1.4158     2.2901     1.4158 
   H  18    5.8809     0.6200     5.6200     3.1408     2.2901     4.2100 
   H  19    1.1766     6.4446     2.5557     4.0478     4.7390     2.9083 
   H  20    1.6199     6.8428     2.3715     4.6200     5.1927     3.2380 
   H  21    1.1766     6.1022     1.4955     4.0477     4.5067     2.5121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     2.6457     0.0000 
   C  10    2.0000     1.7320     2.6457     0.0000 
   C  11    2.6458     1.7321     4.0000     1.7321     0.0000 
   C  12    4.3589     3.4641     5.5677     3.0000     1.7320     0.0000 
   H  13    0.6201     1.4158     1.8397     2.6200     3.1409     4.8708 
   H  14    1.4158     0.6200     3.1407     2.2901     1.8397     3.5191 
   H  15    2.3452     3.2657     0.6201     3.1512     4.5876     6.1177 
   H  16    2.0296     2.8114     0.6200     2.4059     3.9400     5.3984 
   H  17    2.6200     2.2901     3.1408     0.6201     1.8397     2.7430 
   H  18    2.6200     3.6200     1.4158     4.0130     5.1928     6.8428 
   H  19    4.6402     3.8121     5.6972     3.0634     2.1114     0.6200 
   H  20    4.9339     4.0130     6.1809     3.6200     2.2900     0.6200 
   H  21    4.1517     3.1995     5.5054     3.0634     1.5200     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.3980     3.7575     0.0000 
   H  16    2.2861     3.3701     0.7971     0.0000 
   H  17    3.2401     2.8059     3.5956     2.8161     0.0000 
   H  18    2.3715     3.9665     1.2046     1.9203     4.5380     0.0000 
   H  19    5.1887     3.9474     6.2146     5.4629     2.6913     7.0254 
   H  20    5.4271     4.0130     6.7344     6.0177     3.3532     7.4443 
   H  21    4.6147     3.1552     6.0827     5.4046     2.9282     6.7127 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4644169091
   O   2   -0.3889011902
   O   3   -0.2449168347
   N   4   -0.2567618707
   C   5    0.0665953526
   C   6    0.0770388771
   C   7   -0.0373524767
   C   8   -0.0445263471
   C   9    0.0861486787
   C  10    0.0419220816
   C  11    0.3404018287
   C  12    0.0819951854
   H  13    0.0636393397
   H  14    0.0626669374
   H  15    0.0622437615
   H  16    0.0622437615
   H  17    0.0837746485
   H  18    0.2099109711
   H  19    0.0660980683
   H  20    0.0660980683
   H  21    0.0660980683


BOND ANGLES
  11    1   12   C2   O3   C3    119.999
   9    2   18   C3   O3   HO    120.000
   5    4   10  Car  Nar  Car    119.999
   4    5    7  Nar  Car  Car    120.001
   4    5    9  Nar  Car   C3    119.999
   7    5    9  Car  Car   C3    120.001
   8    6   10  Car  Car  Car    120.001
   8    6   11  Car  Car   C2    120.001
  10    6   11  Car  Car   C2    119.998
   5    7    8  Car  Car  Car    120.001
   5    7   13  Car  Car   HC    119.997
   8    7   13  Car  Car   HC    120.002
   6    8    7  Car  Car  Car    119.999
   6    8   14  Car  Car   HC    120.001
   7    8   14  Car  Car   HC    120.001
   2    9    5   O3   C3  Car    120.001
   2    9   15   O3   C3   HC     79.996
   2    9   16   O3   C3   HC    159.993
   5    9   15  Car   C3   HC    160.003
   5    9   16  Car   C3   HC     80.006
  15    9   16   HC   C3   HC     79.997
   4   10    6  Nar  Car  Car    120.001
   4   10   17  Nar  Car   HC    120.002
   6   10   17  Car  Car   HC    119.997
   1   11    3   O3   C2   O2    120.001
   1   11    6   O3   C2  Car    120.001
   3   11    6   O2   C2  Car    119.998
   1   12   19   O3   C3   HC     90.001
   1   12   20   O3   C3   HC    179.974
   1   12   21   O3   C3   HC     89.999
  19   12   20   HC   C3   HC     90.000
  19   12   21   HC   C3   HC    179.974
  20   12   21   HC   C3   HC     90.000


TORSION ANGLES
  12    1   11    3      0.026
  12    1   11    6    179.974
  11    1   12   19    179.974
  11    1   12   20      0.026
  11    1   12   21      0.026
  18    2    9    5    179.974
  18    2    9   15      0.026
  18    2    9   16      0.026
  10    4    5    7      0.026
  10    4    5    9    179.974
   5    4   10    6      0.026
   5    4   10   17    179.974
   4    5    7    8      0.026
   4    5    7   13    179.974
   9    5    7    8    179.974
   9    5    7   13      0.026
   4    5    9    2    179.974
   4    5    9   15      0.026
   4    5    9   16      0.026
   7    5    9    2      0.026
   7    5    9   15    179.974
   7    5    9   16    179.974
  10    6    8    7      0.026
  10    6    8   14    179.974
  11    6    8    7    179.974
  11    6    8   14      0.026
   8    6   10    4      0.026
   8    6   10   17    179.974
  11    6   10    4    179.974
  11    6   10   17      0.026
   8    6   11    1    179.974
   8    6   11    3      0.026
  10    6   11    1      0.026
  10    6   11    3    179.974
   5    7    8    6      0.026
   5    7    8   14    179.974
  13    7    8    6    179.974
  13    7    8   14      0.026