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(2S)-2-isopropyl-3,6-dimethoxy-2,5-dihydropyrazine
(2S)-2-isopropyl-3,6-dimethoxy-2,5-dihydropyrazine ID: AN-14999
CAS:78342-42-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C1=NCC(=N[C@H]1C(C)C)OC)C	736065
FORMULA: C9H16N2O2
MASS: 184.2355
EXACT MASS: 184.1211778
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   N   3    2.6458     1.7320     0.0000 
   N   4    1.7321     2.6457     2.0000     0.0000 
   C   5    2.0000     3.4641     1.7321     2.6458     0.0000 
   C   6    1.7320     2.6458     1.0001     1.7321     1.0000     0.0000 
   C   7    1.0000     3.0000     1.7321     1.0001     1.7320     1.0000 
   C   8    3.0000     3.6055     2.0000     3.4641     1.0000     1.7320 
   C   9    1.7320     4.3589     2.6458     3.0000     1.0000     1.7320 
   C  10    2.6458     1.7320     1.7320     1.0000     3.0000     2.0000 
   C  11    3.0000     1.0000     1.0000     1.7320     2.6458     1.7321 
   C  12    1.0000     4.5826     3.4641     2.0000     3.0000     2.6457 
   C  13    4.5826     1.0001     2.6458     3.0000     4.3590     3.4642 
   H  14    1.3800     3.5191     1.8397     2.2146     0.6200     0.8743 
   H  15    2.2901     2.6009     0.8744     2.2901     0.8743     0.6200 
   H  16    3.0634     4.2047     2.5559     3.8121     1.1766     2.1114 
   H  17    3.6200     3.8242     2.3716     4.0131     1.6200     2.2901 
   H  18    3.0634     3.0148     1.4956     3.1995     1.1766     1.5200 
   H  19    1.1121     4.1517     2.5121     2.4825     1.1766     1.5200 
   H  20    1.8396     4.9339     3.2380     3.3533     1.6199     2.2900 
   H  21    2.3520     4.6402     2.9083     3.5505     1.1766     2.1114 
   H  22    3.2657     1.4155     2.0295     1.5968     3.4977     2.5069 
   H  23    2.8114     2.1828     2.3451     1.0813     3.4978     2.5069 
   H  24    1.1766     4.1339     3.1995     1.4956     3.0634     2.5121 
   H  25    1.6200     5.0104     4.0131     2.3716     3.6200     3.2380 
   H  26    1.1766     5.0675     3.8121     2.5559     3.0634     2.9083 
   H  27    5.0676     1.1767     2.9083     3.5505     4.6403     3.8122 
   H  28    5.0105     1.6200     3.2380     3.3533     4.9340     4.0131 
   H  29    4.1340     1.1766     2.5121     2.4825     4.1518     3.1996 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.7321     3.6056     3.6055     0.0000 
   C  11    2.0000     3.0000     3.4641     1.0000     0.0000 
   C  12    1.7320     4.0000     2.6457     3.0000     3.6056     0.0000 
   C  13    3.6056     4.5826     5.1962     2.0000     1.7321     5.0001 
   H  14    1.2346     1.6200     0.8743     2.7431     2.6009     2.3800 
   H  15    1.6200     1.2346     1.8396     2.3716     1.8397     3.2380 
   H  16    2.9083     0.6200     1.5200     4.0751     3.5505     4.0478 
   H  17    3.2380     0.6200     2.2901     4.0601     3.3533     4.6200 
   H  18    2.5121     0.6200     2.1114     3.1879     2.4825     4.0478 
   H  19    1.4955     2.1114     0.6200     3.1879     3.1995     2.0403 
   H  20    2.3715     2.2900     0.6200     4.0601     4.0130     2.6008 
   H  21    2.5557     1.5200     0.6200     4.0750     3.8121     3.2566 
   H  22    2.3452     4.0024     4.1713     0.6200     1.0812     3.5889 
   H  23    2.0296     4.1713     4.0024     0.6200     1.5967     2.9562 
   H  24    1.5200     4.0478     2.9083     2.4825     3.1879     0.6200 
   H  25    2.2901     4.6200     3.2380     3.3533     4.0601     0.6200 
   H  26    2.1114     4.0478     2.5121     3.5505     4.0751     0.6200 
   H  27    4.0751     4.7391     5.5323     2.5558     2.1115     5.5456 
   H  28    4.0602     5.1928     5.7415     2.3716     2.2901     5.3371 
   H  29    3.1880     4.5068     4.9156     1.4956     1.5201     4.4739 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.3319     0.0000 
   H  15    3.5192     1.1391     0.0000 
   H  16    5.1725     1.7346     1.7270     0.0000 
   H  17    4.8213     2.2400     1.7320     0.8768     0.0000 
   H  18    4.0019     1.7346     0.9137     1.2400     0.8768     0.0000 
   H  19    4.9156     0.6949     1.8332     2.0379     2.7145     2.3520 
   H  20    5.7415     1.4157     2.4521     1.9721     2.8059     2.7144 
   H  21    5.5323     1.3470     2.0437     1.1121     1.9721     2.0379 
   H  22    1.4332     3.3003     2.7884     4.5146     4.4011     3.5248 
   H  23    2.1943     3.1680     2.9379     4.6118     4.6483     3.7815 
   H  24    4.4739     2.4594     3.1297     4.1878     4.6614     4.0000 
   H  25    5.3371     3.0000     3.8390     4.6614     5.2400     4.6614 
   H  26    5.5457     2.4594     3.4558     4.0000     4.6614     4.1878 
   H  27    0.6200     4.6865     3.7751     5.3476     4.9028     4.1340 
   H  28    0.6200     4.8708     4.1078     5.7779     5.4400     4.6167 
   H  29    0.6200     4.0418     3.3597     5.0676     4.8188     3.9636 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    3.7814     4.6482     4.6117     0.0000 
   H  23    3.5249     4.4011     4.5147     0.7971     0.0000 
   H  24    2.2884     2.9813     3.5282     3.0473     2.3746     0.0000 
   H  25    2.6423     3.1407     3.8413     3.9062     3.2033     0.8768 
   H  26    1.9641     2.3257     3.0874     4.1525     3.5508     1.2400 
   H  27    5.3060     6.1022     5.8162     2.0228     2.8002     5.0383 
   H  28    5.4278     6.2700     6.1022     1.7577     2.4187     4.7785 
   H  29    4.5762     5.4278     5.3060     0.8859     1.5992     3.9262 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    5.9080     6.0739     0.0000 
   H  28    5.6200     5.9080     0.8768     0.0000 
   H  29    4.7785     5.0384     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4814248955
   O   2   -0.4816186853
   N   3   -0.2399475287
   N   4   -0.2433294879
   C   5   -0.0155594461
   C   6    0.1313911875
   C   7    0.2107603395
   C   8   -0.0602621702
   C   9   -0.0602621702
   C  10    0.1183681676
   C  11    0.2075496457
   C  12    0.0801557740
   C  13    0.0801463976
   H  14    0.0320754745
   H  15    0.0645532768
   H  16    0.0233095628
   H  17    0.0233095628
   H  18    0.0233095628
   H  19    0.0233095628
   H  20    0.0233095628
   H  21    0.0233095628
   H  22    0.0606634022
   H  23    0.0606634022
   H  24    0.0660367180
   H  25    0.0660367180
   H  26    0.0660367180
   H  27    0.0660365953
   H  28    0.0660365953
   H  29    0.0660365953


BOND ANGLES
   7    1   12   C2   O2   C3    120.001
  11    2   13   C2   O2   C3    120.001
   6    3   11   C3   N2   C2    120.001
   7    4   10   C2   N2   C3    120.001
   6    5    8   C3   C3   C3    120.001
   6    5    9   C3   C3   C3    119.999
   6    5   14   C3   C3   HC     59.999
   8    5    9   C3   C3   C3    120.001
   8    5   14   C3   C3   HC    179.974
   9    5   14   C3   C3   HC     59.999
   3    6    5   N2   C3   C3    120.001
   3    6    7   N2   C3   C2    119.998
   3    6   15   N2   C3   HC     60.002
   5    6    7   C3   C3   C2    120.001
   5    6   15   C3   C3   HC     59.999
   7    6   15   C2   C3   HC    179.974
   1    7    4   O2   C2   N2    120.001
   1    7    6   O2   C2   C3    120.001
   4    7    6   N2   C2   C3    119.998
   5    8   16   C3   C3   HC     90.000
   5    8   17   C3   C3   HC    179.974
   5    8   18   C3   C3   HC     90.000
  16    8   17   HC   C3   HC     90.000
  16    8   18   HC   C3   HC    179.974
  17    8   18   HC   C3   HC     90.000
   5    9   19   C3   C3   HC     89.999
   5    9   20   C3   C3   HC    179.974
   5    9   21   C3   C3   HC     90.001
  19    9   20   HC   C3   HC     90.000
  19    9   21   HC   C3   HC    179.974
  20    9   21   HC   C3   HC     90.000
   4   10   11   N2   C3   C2    120.001
   4   10   22   N2   C3   HC    160.002
   4   10   23   N2   C3   HC     80.004
  11   10   22   C2   C3   HC     79.997
  11   10   23   C2   C3   HC    159.996
  22   10   23   HC   C3   HC     79.999
   2   11    3   O2   C2   N2    119.999
   2   11   10   O2   C2   C3    120.001
   3   11   10   N2   C2   C3    120.001
   1   12   24   O2   C3   HC     90.000
   1   12   25   O2   C3   HC    179.974
   1   12   26   O2   C3   HC     90.000
  24   12   25   HC   C3   HC     90.000
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     90.000
   2   13   27   O2   C3   HC     90.004
   2   13   28   O2   C3   HC    179.974
   2   13   29   O2   C3   HC     89.996
  27   13   28   HC   C3   HC     90.000
  27   13   29   HC   C3   HC    179.974
  28   13   29   HC   C3   HC     90.000


TORSION ANGLES
  12    1    7    4      0.026
  12    1    7    6    179.974
   7    1   12   24      0.026
   7    1   12   25    180.000
   7    1   12   26    179.974
  13    2   11    3    179.974
  13    2   11   10      0.026
  11    2   13   27    179.974
  11    2   13   28      0.026
  11    2   13   29      0.026
  11    3    6    5    179.974
  11    3    6    7      0.026
  11    3    6   15    179.974
   6    3   11    2    179.974
   6    3   11   10      0.026
  10    4    7    1    179.974
  10    4    7    6      0.026
   7    4   10   11      0.026
   7    4   10   22    179.974
   7    4   10   23    179.974
   3    6    5    8      0.026
   3    6    5    9    179.974
   3    6    5   14    179.974
   7    6    5    8    179.974
   7    6    5    9      0.026
   7    6    5   14      0.026
  15    6    5    8      0.026
  15    6    5    9    179.974
  15    6    5   14    179.974
   6    5    8   16    179.974
   6    5    8   17    180.000
   6    5    8   18      0.026
   9    5    8   16      0.026
   9    5    8   17    180.000
   9    5    8   18    179.974
  14    5    8   16    180.000
  14    5    8   17    180.000
  14    5    8   18    180.000
   6    5    9   19      0.026
   6    5    9   20      0.026
   6    5    9   21    179.974
   8    5    9   19    179.974
   8    5    9   20    179.974
   8    5    9   21      0.026
  14    5    9   19      0.026
  14    5    9   20      0.026
  14    5    9   21    179.974
   3    6    7    1    179.974
   3    6    7    4      0.026
   5    6    7    1      0.026
   5    6    7    4    179.974
  15    6    7    1    180.000
  15    6    7    4    180.000
   4   10   11    2    179.974
   4   10   11    3      0.026
  22   10   11    2      0.026
  22   10   11    3    179.974
  23   10   11    2      0.026
  23   10   11    3    179.974


CHIRAL ATOMS
  23   10   11    3    179.974