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5-bromo-2-methoxy-4-methyl-pyridine
5-bromo-2-methoxy-4-methyl-pyridine ID: AN-2070
CAS:164513-39-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(cc(OC)nc1)C	4178002
FORMULA: C7H8BrNO
MASS: 202.0485
EXACT MASS: 200.9789259
INTERATOMIC DISTANCES

             Br   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.0000     0.0000 
   N   3    2.6458     1.7320     0.0000 
   C   4    1.7321     2.6457     2.0000     0.0000 
   C   5    2.6458     1.7320     1.7320     1.0000     0.0000 
   C   6    1.0000     3.0000     1.7321     1.0001     1.7321     0.0000 
   C   7    3.0000     1.0000     1.0000     1.7320     1.0000     2.0000 
   C   8    2.0000     3.4641     3.0000     1.0000     1.7320     1.7321 
   C   9    1.7320     2.6458     1.0001     1.7321     2.0000     1.0000 
   C  10    4.5826     1.0000     2.0000     3.4641     2.6457     3.6056 
   H  11    3.1408     1.8397     2.2900     1.4157     0.6200     2.2901 
   H  12    1.4956     3.8121     3.0634     1.1766     2.1114     1.5201 
   H  13    2.3716     4.0130     3.6200     1.6200     2.2901     2.2901 
   H  14    2.5559     3.1995     3.0634     1.1766     1.5200     2.1115 
   H  15    1.8397     3.1408     1.4158     2.2901     2.6200     1.4158 
   H  16    5.0675     1.1766     2.5558     3.8121     2.9083     4.0751 
   H  17    5.0104     1.6200     2.3715     4.0130     3.2380     4.0601 
   H  18    4.1339     1.1766     1.4955     3.1995     2.5121     3.1879 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.7321     2.6458     0.0000 
   C  10    1.7320     4.3589     3.0000     0.0000 
   H  11    1.4158     1.8396     2.6200     2.8292     0.0000 
   H  12    2.9083     0.6200     2.5121     4.6402     2.3470     0.0000 
   H  13    3.2380     0.6200     3.2380     4.9340     2.2900     0.8768 
   H  14    2.5121     0.6200     2.9083     4.1517     1.4244     1.2400 
   H  15    2.2901     3.1408     0.6200     3.3533     3.2400     2.9171 
   H  16    2.1114     4.6402     3.5505     0.6200     2.9660     4.9833 
   H  17    2.2901     4.9340     3.3533     0.6200     3.4458     5.1842 
   H  18    1.5200     4.1517     2.4825     0.6200     2.8250     4.3589 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    3.7058     3.4625     0.0000 
   H  16    5.1842     4.3589     3.9391     0.0000 
   H  17    5.5188     4.7519     3.6200     0.8768     0.0000 
   H  18    4.7519     4.0301     2.7823     1.2400     0.8768     0.0000 




ATOMIC CHARGES
  Br   1   -0.0484543852
   O   2   -0.4796422564
   N   3   -0.2202136961
   C   4   -0.0300116187
   C   5    0.0039262655
   C   6    0.0390910707
   C   7    0.2146974523
   C   8   -0.0384488409
   C   9    0.0455859222
   C  10    0.0804089811
   H  11    0.0673586411
   H  12    0.0277889043
   H  13    0.0277889043
   H  14    0.0277889043
   H  15    0.0841973965
   H  16    0.0660461183
   H  17    0.0660461183
   H  18    0.0660461183


BOND ANGLES
   7    2   10  Car   O3   C3    120.001
   7    3    9  Car  Nar  Car    120.001
   5    4    6  Car  Car  Car    120.001
   5    4    8  Car  Car   C3    120.001
   6    4    8  Car  Car   C3    119.998
   4    5    7  Car  Car  Car    120.001
   4    5   11  Car  Car   HC    119.998
   7    5   11  Car  Car   HC    120.002
   1    6    4   Br  Car  Car    120.001
   1    6    9   Br  Car  Car    120.001
   4    6    9  Car  Car  Car    119.998
   2    7    3   O3  Car  Nar    119.999
   2    7    5   O3  Car  Car    120.001
   3    7    5  Nar  Car  Car    120.001
   4    8   12  Car   C3   HC     90.000
   4    8   13  Car   C3   HC    179.974
   4    8   14  Car   C3   HC     90.000
  12    8   13   HC   C3   HC     90.000
  12    8   14   HC   C3   HC    179.974
  13    8   14   HC   C3   HC     90.000
   3    9    6  Nar  Car  Car    119.998
   3    9   15  Nar  Car   HC    120.000
   6    9   15  Car  Car   HC    120.002
   2   10   16   O3   C3   HC     90.000
   2   10   17   O3   C3   HC    179.974
   2   10   18   O3   C3   HC     90.000
  16   10   17   HC   C3   HC     90.000
  16   10   18   HC   C3   HC    179.974
  17   10   18   HC   C3   HC     90.000


TORSION ANGLES
  10    2    7    3      0.026
  10    2    7    5    179.974
   7    2   10   16    179.974
   7    2   10   17    180.000
   7    2   10   18      0.026
   9    3    7    2    179.974
   9    3    7    5      0.026
   7    3    9    6      0.026
   7    3    9   15    179.974
   6    4    5    7      0.026
   6    4    5   11    179.974
   8    4    5    7    179.974
   8    4    5   11      0.026
   5    4    6    1    179.974
   5    4    6    9      0.026
   8    4    6    1      0.026
   8    4    6    9    179.974
   5    4    8   12    179.974
   5    4    8   13    180.000
   5    4    8   14      0.026
   6    4    8   12      0.026
   6    4    8   13    180.000
   6    4    8   14    179.974
   4    5    7    2    179.974
   4    5    7    3      0.026
  11    5    7    2      0.026
  11    5    7    3    179.974
   1    6    9    3    179.974
   1    6    9   15      0.026
   4    6    9    3      0.026
   4    6    9   15    179.974