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1-methyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
1-methyl-3,4-dihydro-2H-quinoline-6-carboxylic acid ID: AN-31127
CAS:162648-46-6
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1cc2CCCN(c2cc1)C	3375768
FORMULA: C11H13NO2
MASS: 191.2264
EXACT MASS: 191.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    4.6204     4.6264     0.0000 
   C   4    5.2641     4.6401     1.8001     0.0000 
   C   5    4.3908     3.6230     2.0694     1.0416     0.0000 
   C   6    5.3622     5.0692     1.0416     1.0416     1.8001     0.0000 
   C   7    3.4641     2.9999     1.7761     1.8001     1.0417     2.0693 
   C   8    3.6055     3.6055     1.0417     2.0693     1.7761     1.8001 
   C   9    2.6458     2.0000     2.6903     2.7087     1.7603     3.0693 
   C  10    3.0000     3.4641     1.7603     3.0693     2.6903     2.7087 
   C  11    5.0315     5.3283     1.0000     2.7152     3.0693     1.7702 
   C  12    1.7321     1.7320     3.0416     3.5321     2.6799     3.6766 
   C  13    2.0000     2.6457     2.6799     3.6766     3.0416     3.5321 
   C  14    1.0001     1.0000     4.0415     4.4240     3.4922     4.6535 
   H  15    5.8756     5.2538     2.0980     0.6200     1.6387     1.1173 
   H  16    5.5065     4.6933     2.4124     0.6200     1.1173     1.6387 
   H  17    4.8586     3.9159     2.5786     1.1173     0.6200     2.0980 
   H  18    4.0791     3.1269     2.5712     1.6387     0.6200     2.4124 
   H  19    5.7035     5.5555     1.1173     1.6387     2.4124     0.6200 
   H  20    5.9458     5.5606     1.6387     1.1173     2.0980     0.6200 
   H  21    2.8292     1.7732     3.1851     2.8837     1.8548     3.4191 
   H  22    3.3533     4.0130     1.8548     3.4191     3.1851     2.8837 
   H  23    4.5028     4.9399     1.1765     2.9761     3.1265     2.1526 
   H  24    5.3648     5.8076     1.6200     3.3073     3.6893     2.3256 
   H  25    5.5791     5.7576     1.1766     2.5798     3.1361     1.5498 
   H  26    1.7732     2.8292     3.1710     4.2811     3.6616     4.0793 
   H  27    0.6200     1.8397     5.2311     5.8082     4.9002     5.9517 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    2.6838     1.7702     3.5022     2.0316     0.0000 
   C  12    1.7320     2.0000     1.0000     1.7320     3.6413     0.0000 
   C  13    2.0000     1.7320     1.7320     1.0000     3.0315     1.0000 
   C  14    2.6457     2.9999     1.7320     2.6457     4.6176     1.0000 
   H  15    2.4124     2.5786     3.3288     3.5692     2.8871     4.1438 
   H  16    2.0981     2.5712     2.8770     3.5630     3.3352     3.7896 
   H  17    1.6387     2.3902     2.2140     3.3101     3.5714     3.1852 
   H  18    1.1174     2.0634     1.4462     2.8477     3.5609     2.4380 
   H  19    2.5712     2.0981     3.5630     2.8770     1.4610     4.0707 
   H  20    2.5786     2.4124     3.5692     3.3288     2.2272     4.2427 
   H  21    1.4158     2.2901     0.6200     2.6200     4.0513     1.4158 
   H  22    2.2901     1.4158     2.6200     0.6200     1.7969     2.2901 
   H  23    2.5410     1.5498     3.2309     1.5261     0.6199     3.2196 
   H  24    3.2738     2.3256     4.0482     2.4020     0.6200     4.0926 
   H  25    2.9526     2.1528     3.8551     2.5874     0.6200     4.1136 
   H  26    2.6200     2.2901     2.2901     1.4158     3.3810     1.4158 
   H  27    4.0130     4.2100     3.1408     3.6200     5.6515     2.2901 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   H  15    4.2427     5.0430     0.0000 
   H  16    4.0707     4.6083     0.7983     0.0000 
   H  17    3.6295     3.9194     1.5715     0.8295     0.0000 
   H  18    2.9921     3.1283     2.2090     1.5715     0.7983     0.0000 
   H  19    3.7896     5.0650     1.5714     2.2090     2.7158     3.0193 
   H  20    4.1438     5.2048     0.8294     1.5714     2.2317     2.7158 
   H  21    2.2901     1.8396     3.4915     2.9209     2.1562     1.3603 
   H  22    1.4158     3.1407     3.8572     3.9609     3.8024     3.4058 
   H  23    2.5122     4.1650     3.2526     3.5860     3.6865     3.5392 
   H  24    3.3823     5.0417     3.4321     3.9264     4.1887     4.1770 
   H  25    3.5831     5.1055     2.6191     3.1868     3.5620     3.6881 
   H  26    0.6201     1.8397     4.8375     4.6869     4.2484     3.6008 
   H  27    2.6200     1.4158     6.4241     6.0173     5.3352     4.5438 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7983     0.0000 
   H  21    3.9609     3.8572     0.0000 
   H  22    2.9209     3.4915     3.2400     0.0000 
   H  23    1.9754     2.6863     3.8180     1.1998     0.0000 
   H  24    1.9206     2.7158     4.6156     2.0254     0.8768     0.0000 
   H  25    1.0655     1.8636     4.3610     2.4057     1.2400     0.8769 
   H  26    4.2882     4.6966     2.8059     1.6200     2.8090     3.6453 
   H  27    6.3077     6.5278     3.2380     3.9665     5.1214     5.9817 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    3.9675     0.0000 
   H  27    6.1984     2.3715     0.0000 



ATOMIC CHARGES
   O   1   -0.4771243870
   O   2   -0.2451306981
   N   3   -0.3327264149
   C   4   -0.0331933027
   C   5   -0.0244931752
   C   6    0.0121868754
   C   7   -0.0255263885
   C   8    0.0326951854
   C   9   -0.0428368823
   C  10   -0.0396279383
   C  11    0.0006681106
   C  12    0.0592033567
   C  13   -0.0460099442
   C  14    0.3368117561
   H  15    0.0283476467
   H  16    0.0283476467
   H  17    0.0314243666
   H  18    0.0314243666
   H  19    0.0463579034
   H  20    0.0463579034
   H  21    0.0628927728
   H  22    0.0636294231
   H  23    0.0427641062
   H  24    0.0427641062
   H  25    0.0427641062
   H  26    0.0626213472
   H  27    0.2954081516


BOND ANGLES
  14    1   27   C2   O3   HO    120.000
   6    3    8   C3  Npl  Car    119.554
   6    3   11   C3  Npl   C3    120.227
   8    3   11  Car  Npl   C3    120.219
   5    4    6   C3   C3   C3    119.563
   5    4   15   C3   C3   HC    160.290
   5    4   16   C3   C3   HC     80.146
   6    4   15   C3   C3   HC     80.147
   6    4   16   C3   C3   HC    160.291
  15    4   16   HC   C3   HC     80.144
   4    5    7   C3   C3  Car    119.554
   4    5   17   C3   C3   HC     80.152
   4    5   18   C3   C3   HC    160.298
   7    5   17  Car   C3   HC    160.294
   7    5   18  Car   C3   HC     80.148
  17    5   18   HC   C3   HC     80.146
   3    6    4  Npl   C3   C3    119.563
   3    6   19  Npl   C3   HC     80.146
   3    6   20  Npl   C3   HC    160.290
   4    6   19   C3   C3   HC    160.291
   4    6   20   C3   C3   HC     80.147
  19    6   20   HC   C3   HC     80.144
   5    7    8   C3  Car  Car    120.884
   5    7    9   C3  Car  Car    119.116
   8    7    9  Car  Car  Car    120.001
   3    8    7  Npl  Car  Car    120.884
   3    8   10  Npl  Car  Car    119.116
   7    8   10  Car  Car  Car    120.001
   7    9   12  Car  Car  Car    119.999
   7    9   21  Car  Car   HC    120.001
  12    9   21  Car  Car   HC    120.001
   8   10   13  Car  Car  Car    119.999
   8   10   22  Car  Car   HC    120.001
  13   10   22  Car  Car   HC    120.001
   3   11   23  Npl   C3   HC     89.999
   3   11   24  Npl   C3   HC    179.974
   3   11   25  Npl   C3   HC     90.001
  23   11   24   HC   C3   HC     90.000
  23   11   25   HC   C3   HC    179.974
  24   11   25   HC   C3   HC     90.000
   9   12   13  Car  Car  Car    120.001
   9   12   14  Car  Car   C2    119.999
  13   12   14  Car  Car   C2    120.001
  10   13   12  Car  Car  Car    120.001
  10   13   26  Car  Car   HC    120.002
  12   13   26  Car  Car   HC    119.997
   1   14    2   O3   C2   O2    119.998
   1   14   12   O3   C2  Car    120.001
   2   14   12   O2   C2  Car    120.001


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