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ethyl 2-ethoxy-2H-quinoline-1-carboxylate
ethyl 2-ethoxy-2H-quinoline-1-carboxylate ID: AN-13547
CAS:16357-59-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C1N(c2c(C=C1)cccc2)C(=O)OCC)CC	27833
FORMULA: C14H17NO3
MASS: 247.2897
EXACT MASS: 247.1208434
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    3.0000     1.7320     0.0000 
   N   4    1.7321     1.7320     1.7320     0.0000 
   C   5    1.0001     2.0000     2.6457     1.0000     0.0000 
   C   6    2.6458     2.6457     2.0000     1.0000     1.7320     0.0000 
   C   7    3.0000     3.4641     3.0000     1.7320     2.0000     1.0000 
   C   8    1.7321     3.0000     3.4641     1.7320     1.0000     2.0000 
   C   9    2.6458     3.6055     3.6055     2.0000     1.7320     1.7320 
   C  10    3.4923     3.0072     1.7165     1.7603     2.6799     1.0417 
   C  11    4.0416     4.4033     3.6459     2.6902     3.0415     1.7760 
   C  12    2.0000     1.0000     1.0000     1.0000     1.7320     1.7320 
   C  13    1.0000     2.6458     4.0000     2.6458     1.7321     3.4641 
   C  14    4.4241     4.0487     2.6753     2.7087     3.5321     1.8001 
   C  15    4.6536     4.6476     3.5164     3.0693     3.6766     2.0693 
   C  16    1.7320     3.0000     4.5826     3.4641     2.6458     4.3589 
   C  17    2.6458     1.0000     2.0000     2.6457     3.0000     3.4641 
   C  18    3.0000     1.7321     3.0000     3.4641     3.6056     4.3589 
   H  19    0.8744     1.3800     2.2145     0.8743     0.6200     1.8396 
   H  20    1.8397     3.3533     4.0130     2.2901     1.4158     2.6200 
   H  21    3.1408     4.2100     4.2100     2.6200     2.2901     2.2901 
   H  22    3.5459     2.7518     1.2251     1.8711     2.8621     1.4559 
   H  23    4.3808     4.9111     4.2482     3.1811     3.3912     2.3300 
   H  24    1.0812     2.8113     3.9399     2.4059     1.4155     3.1021 
   H  25    1.5967     3.2657     4.5875     3.1512     2.1829     3.8917 
   H  26    4.9367     4.3962     2.8697     3.2062     4.0814     2.3594 
   H  27    5.2634     5.2588     4.0699     3.6893     4.2806     2.6893 
   H  28    2.1114     3.5505     5.0675     3.8121     2.9083     4.6402 
   H  29    2.2900     3.3533     5.0104     4.0130     3.2380     4.9339 
   H  30    1.5200     2.4825     4.1338     3.1995     2.5121     4.1517 
   H  31    3.2657     1.5967     2.1943     3.1512     3.5889     3.8917 
   H  32    2.8114     1.0813     1.4331     2.4060     2.9561     3.1022 
   H  33    2.4825     1.5201     3.0634     3.1995     3.1880     4.1517 
   H  34    3.3533     2.2901     3.6200     4.0130     4.0601     4.9340 
   H  35    3.5506     2.1115     3.0635     3.8122     4.0751     4.6403 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    1.7761     3.0416     2.6903     0.0000 
   C  11    1.0416     2.6799     1.7603     2.0693     0.0000 
   C  12    2.6457     2.6457     3.0000     2.0073     3.5080     0.0000 
   C  13    3.6055     2.0000     3.0000     4.3908     4.6204     3.0000 
   C  14    2.0693     3.6766     3.0693     1.0416     1.8000     3.0489 
   C  15    1.8001     3.5321     2.7087     1.8001     1.0416     3.6691 
   C  16    4.5826     3.0000     4.0000     5.2242     5.6063     3.6055 
   C  17    4.3589     4.0000     4.5826     3.6019     5.2401     1.7320 
   C  18    5.1962     4.5826     5.2915     4.5812     6.1271     2.6458 
   H  19    2.3715     1.6200     2.2901     2.6274     3.3968     1.2346 
   H  20    2.2901     0.6201     1.4158     3.6616     3.1710     3.1408 
   H  21    1.4158     1.4158     0.6200     3.1851     1.8548     3.6200 
   H  22    2.3301     3.3913     3.1812     0.6200     2.6893     1.7865 
   H  23    1.4559     2.8620     1.8710     2.6893     0.6200     4.0532 
   H  24    3.1101     1.4332     2.4267     4.0862     4.0989     2.9560 
   H  25    3.8981     2.1944     3.1671     4.8626     4.8732     3.5888 
   H  26    2.6893     4.2806     3.6893     1.4559     2.3593     3.4079 
   H  27    2.3594     4.0814     3.2062     2.3594     1.4558     4.2751 
   H  28    4.7390     3.0634     4.0478     5.5635     5.7332     4.0750 
   H  29    5.1927     3.6200     4.6200     5.7676     6.2198     4.0601 
   H  30    4.5067     3.0635     4.0478     4.9397     5.5463     3.1879 
   H  31    4.8281     4.5875     5.1245     3.8881     5.6580     2.1829 
   H  32    4.0507     3.9400     4.3998     3.1017     4.8642     1.4156 
   H  33    4.9156     4.1339     4.9081     4.5114     5.8894     2.5121 
   H  34    5.7415     5.0104     5.7745     5.1923     6.6931     3.2380 
   H  35    5.5323     5.0676     5.7167     4.7320     6.4163     2.9084 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2641     0.0000 
   C  15    5.3622     1.0416     0.0000 
   C  16    1.0000     6.1488     6.3159     0.0000 
   C  17    3.4641     4.6207     5.3518     3.6056     0.0000 
   C  18    3.6055     5.6079     6.3072     3.4641     1.0001     0.0000 
   H  19    1.8397     3.5825     3.8945     2.6009     2.3800     3.0074 
   H  20    1.7732     4.2811     4.0793     2.7430     4.3433     4.8212 
   H  21    3.3533     3.4191     2.8837     4.3433     5.1927     5.8809 
   H  22    4.5015     1.4559     2.3594     5.2578     3.2036     4.2006 
   H  23    4.8552     2.3593     1.4558     5.8535     5.7817     6.6422 
   H  24    0.6200     4.8907     4.8960     1.5968     3.7220     4.0023 
   H  25    0.6199     5.6843     5.6889     1.0812     4.0761     4.1712 
   H  26    5.8094     0.6201     1.4559     6.6680     4.8642     5.8629 
   H  27    5.9511     1.4559     0.6201     6.9133     5.9431     6.9065 
   H  28    1.1766     6.4404     6.5148     0.6200     4.2047     4.0840 
   H  29    1.6199     6.7135     6.9138     0.6200     3.8242     3.5191 
   H  30    1.1766     5.9081     6.1732     0.6201     3.0148     2.8440 
   H  31    4.0761     4.8692     5.6757     4.1712     0.6200     1.0813 
   H  32    3.7221     4.0964     4.8834     4.0024     0.6200     1.5968 
   H  33    3.0148     5.5519     6.1675     2.8441     1.1767     0.6200 
   H  34    3.8242     6.2219     6.9059     3.5191     1.6200     0.6200 
   H  35    4.2048     5.7308     6.5034     4.0841     1.1767     0.6201 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.0033     0.0000 
   H  21    2.8736     1.6200     0.0000 
   H  22    2.6728     4.0042     3.7143     0.0000 
   H  23    3.8153     3.2669     1.7531     3.3093     0.0000 
   H  24    1.7254     1.1540     2.7467     4.2751     4.2944     0.0000 
   H  25    2.3955     1.7992     3.4185     5.0212     5.0377     0.7971 
   H  26    4.0779     4.8891     4.0334     1.6658     2.8788     5.4614 
   H  27    4.5123     4.6049     3.2971     2.8788     1.6658     5.4690 
   H  28    2.9814     2.6913     4.3108     5.6539     5.9187     1.6344 
   H  29    3.1408     3.3532     4.9591     5.7641     6.4726     2.2128 
   H  30    2.3258     2.9283     4.4626     4.9083     5.8535     1.7880 
   H  31    2.9702     4.9496     5.7400     3.4187     6.2216     4.3419 
   H  32    2.3530     4.3563     5.0189     2.6556     5.4319     3.8882 
   H  33    2.6217     4.3206     5.4780     4.2038     6.3712     3.4416 
   H  34    3.4849     5.1927     6.3493     4.8193     7.1938     4.2855 
   H  35    3.4620     5.3470     6.3191     4.2881     6.9582     4.5784 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.2508     0.0000 
   H  27    6.2575     1.6658     0.0000 
   H  28    0.8924     6.9857     7.0953     0.0000 
   H  29    1.6309     7.2186     7.5148     0.8768     0.0000 
   H  30    1.5201     6.3948     6.7834     1.2400     0.8768     0.0000 
   H  31    4.6852     5.0426     6.2473     4.7787     4.3462     3.5680 
   H  32    4.3420     4.3015     5.4594     4.5784     4.2855     3.4417 
   H  33    3.5680     5.8666     6.7789     3.4641     2.9109     2.2241 
   H  34    4.3462     6.4823     7.5086     4.1309     3.4641     2.9108 
   H  35    4.7787     5.9246     7.0863     4.7041     4.1309     3.4641 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    1.5201     1.7881     0.0000 
   H  34    1.6309     2.2128     0.8768     0.0000 
   H  35    0.8924     1.6344     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3548592950
   O   2   -0.4502551444
   O   3   -0.2258001119
   N   4   -0.2066228146
   C   5    0.1538409093
   C   6    0.0493607643
   C   7   -0.0035691186
   C   8   -0.0363432647
   C   9   -0.0527403243
   C  10   -0.0394984398
   C  11   -0.0528210379
   C  12    0.4094417244
   C  13    0.0474618850
   C  14   -0.0599625123
   C  15   -0.0610877874
   C  16   -0.0414801536
   C  17    0.0912637290
   C  18   -0.0305333040
   H  19    0.0861475953
   H  20    0.0614487613
   H  21    0.0622237142
   H  22    0.0636319911
   H  23    0.0624016604
   H  24    0.0557775771
   H  25    0.0557775771
   H  26    0.0618158072
   H  27    0.0617772781
   H  28    0.0251730215
   H  29    0.0251730215
   H  30    0.0251730215
   H  31    0.0695001696
   H  32    0.0695001696
   H  33    0.0262276437
   H  34    0.0262276437
   H  35    0.0262276437


BOND ANGLES
   5    1   13   C3   O3   C3    120.001
  12    2   17   C2   O3   C3    120.001
   5    4    6   C3  Nam  Car    119.999
   5    4   12   C3  Nam   C2    120.001
   6    4   12  Car  Nam   C2    120.001
   1    5    4   O3   C3  Nam    120.001
   1    5    8   O3   C3   C2    119.998
   1    5   19   O3   C3   HC     60.002
   4    5    8  Nam   C3   C2    120.001
   4    5   19  Nam   C3   HC     59.999
   8    5   19   C2   C3   HC    179.974
   4    6    7  Nam  Car  Car    120.001
   4    6   10  Nam  Car  Car    119.116
   7    6   10  Car  Car  Car    120.884
   6    7    9  Car  Car   C2    120.001
   6    7   11  Car  Car  Car    120.879
   9    7   11   C2  Car  Car    119.120
   5    8    9   C3   C2   C2    120.001
   5    8   20   C3   C2   HC    119.997
   9    8   20   C2   C2   HC    120.002
   7    9    8  Car   C2   C2    119.999
   7    9   21  Car   C2   HC    120.001
   8    9   21   C2   C2   HC    120.001
   6   10   14  Car  Car  Car    119.554
   6   10   22  Car  Car   HC    120.218
  14   10   22  Car  Car   HC    120.228
   7   11   15  Car  Car  Car    119.563
   7   11   23  Car  Car   HC    120.214
  15   11   23  Car  Car   HC    120.223
   2   12    3   O3   C2   O2    119.999
   2   12    4   O3   C2  Nam    120.001
   3   12    4   O2   C2  Nam    120.001
   1   13   16   O3   C3   C3    119.999
   1   13   24   O3   C3   HC     79.993
   1   13   25   O3   C3   HC    160.002
  16   13   24   C3   C3   HC    160.009
  16   13   25   C3   C3   HC     80.000
  24   13   25   HC   C3   HC     80.009
  10   14   15  Car  Car  Car    119.563
  10   14   26  Car  Car   HC    120.217
  15   14   26  Car  Car   HC    120.221
  11   15   14  Car  Car  Car    119.558
  11   15   27  Car  Car   HC    120.222
  14   15   27  Car  Car   HC    120.221
  13   16   28   C3   C3   HC     90.001
  13   16   29   C3   C3   HC    179.974
  13   16   30   C3   C3   HC     90.004
  28   16   29   HC   C3   HC     90.000
  28   16   30   HC   C3   HC    179.974
  29   16   30   HC   C3   HC     89.995
   2   17   18   O3   C3   C3    119.998
   2   17   31   O3   C3   HC    160.004
   2   17   32   O3   C3   HC     80.006
  18   17   31   C3   C3   HC     79.998
  18   17   32   C3   C3   HC    159.996
  31   17   32   HC   C3   HC     79.998
  17   18   33   C3   C3   HC     90.004
  17   18   34   C3   C3   HC    179.974
  17   18   35   C3   C3   HC     90.001
  33   18   34   HC   C3   HC     90.000
  33   18   35   HC   C3   HC    179.974
  34   18   35   HC   C3   HC     89.995


TORSION ANGLES
  13    1    5    4    179.974
  13    1    5    8      0.026
  13    1    5   19    179.974
   5    1   13   16    179.974
   5    1   13   24      0.026
   5    1   13   25      0.026
  17    2   12    3      0.026
  17    2   12    4    179.974
  12    2   17   18    179.974
  12    2   17   31      0.026
  12    2   17   32      0.026
   6    4    5    1    179.974
   6    4    5    8      0.026
   6    4    5   19    179.974
  12    4    5    1      0.026
  12    4    5    8    179.974
  12    4    5   19      0.026
   5    4    6    7      0.026
   5    4    6   10    179.974
  12    4    6    7    179.974
  12    4    6   10      0.026
   5    4   12    2      0.026
   5    4   12    3    179.974
   6    4   12    2    179.974
   6    4   12    3      0.026
   1    5    8    9    179.974
   1    5    8   20      0.026
   4    5    8    9      0.026
   4    5    8   20    179.974
  19    5    8    9    180.000
  19    5    8   20    180.000
   4    6    7    9      0.026
   4    6    7   11    179.974
  10    6    7    9    179.974
  10    6    7   11      0.026
   4    6   10   14    179.974
   4    6   10   22      0.026
   7    6   10   14      0.026
   7    6   10   22    179.974
   6    7    9    8      0.026
   6    7    9   21    179.974
  11    7    9    8    179.974
  11    7    9   21      0.026
   6    7   11   15      0.026
   6    7   11   23    179.974
   9    7   11   15    179.974
   9    7   11   23      0.026
   5    8    9    7      0.026
   5    8    9   21    179.974
  20    8    9    7    179.974
  20    8    9   21      0.026
   6   10   14   15      0.026
   6   10   14   26    179.974
  22   10   14   15    179.974
  22   10   14   26      0.026
   7   11   15   14      0.026
   7   11   15   27    179.974
  23   11   15   14    179.974
  23   11   15   27      0.026
   1   13   16   28    179.974
   1   13   16   29      0.026
   1   13   16   30      0.026
  24   13   16   28      0.026
  24   13   16   29    179.974
  24   13   16   30    179.974
  25   13   16   28      0.026
  25   13   16   29    179.974
  25   13   16   30    179.974
  10   14   15   11      0.026
  10   14   15   27    179.974
  26   14   15   11    179.974
  26   14   15   27      0.026
   2   17   18   33      0.026
   2   17   18   34    179.974
   2   17   18   35    179.974
  31   17   18   33    179.974
  31   17   18   34      0.026
  31   17   18   35      0.026
  32   17   18   33    179.974
  32   17   18   34      0.026
  32   17   18   35      0.026


CHIRAL ATOMS
  32   17   18   35      0.026