Sign In Join Free

Products Information

O5-ethyl O3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
O5-ethyl O3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate ID: AN-35618
CAS:86189-69-7
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Clc1c(C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OCC)cccc1Cl	3333
FORMULA: C18H19Cl2NO4
MASS: 384.2538
EXACT MASS: 383.0691135
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    1.3317     0.0000 
   O   3    4.9516     5.5678     0.0000 
   O   4    2.2984     3.6055     5.1962     0.0000 
   O   5    3.6457     4.0000     1.7321     4.5826     0.0000 
   O   6    1.0480     2.3246     5.1316     1.2855     4.1136     0.0000 
   N   7    4.1135     5.2915     3.0000     3.0000     3.4641     3.6457 
   C   8    2.4953     3.4641     2.6458     2.6458     2.0000     2.4954 
   C   9    3.4794     4.3589     1.7321     3.4641     1.7320     3.4794 
   C  10    2.3863     3.6055     3.4642     1.7320     3.0000     1.9696 
   C  11    1.9697     2.6458     3.0000     3.0000     1.7320     2.3864 
   C  12    4.1777     5.1962     2.0000     3.6055     2.6457     3.9545 
   C  13    3.3229     4.5826     3.6056     2.0000     3.6056     2.7224 
   C  14    3.9545     4.5826     1.0001     4.3589     1.0000     4.1777 
   C  15    5.1315     6.0828     1.7321     4.5826     3.0000     4.9515 
   C  16    3.6755     5.0000     4.5826     1.7320     4.5826     2.8397 
   C  17    1.6778     3.0000     4.3590     1.0000     3.6055     1.0000 
   C  18    1.0000     1.7320     4.0001     2.6457     2.6458     1.6779 
   C  19    2.7224     3.0000     2.6458     4.0000     1.0000     3.3230 
   C  20    1.2856     1.0000     4.5827     3.4641     3.0000     2.2985 
   C  21    2.8398     2.6458     3.4641     4.5826     1.7320     3.6756 
   C  22    2.2771     1.7321     4.3589     4.3589     2.6457     3.2605 
   C  23    5.5723     6.0000     1.0000     6.0828     2.0000     5.8890 
   C  24    2.3245     3.4641     6.0828     1.0000     5.2915     1.3316 
   C  25    6.5520     7.0000     1.7320     6.9282     3.0000     6.8235 
   H  26    1.8936     2.9435     3.2380     2.2146     2.3716     1.8936 
   H  27    4.6756     5.8809     3.3533     3.3533     4.0130     4.1358 
   H  28    4.9994     5.8449     1.1121     4.7390     2.4825     4.9475 
   H  29    5.7309     6.6487     1.8397     5.1928     3.3533     5.5702 
   H  30    5.3329     6.3723     2.3521     4.5067     3.5505     5.0325 
   H  31    4.2323     5.5456     4.5068     2.3520     4.7390     3.4376 
   H  32    4.0055     5.3371     5.1928     1.8397     5.1927     3.0778 
   H  33    3.1425     4.4739     4.7391     1.1121     4.5067     2.2538 
   H  34    3.2895     3.6200     2.0699     4.3433     0.3800     3.8015 
   H  35    3.4465     3.1408     3.5192     5.1927     1.8397     4.2953 
   H  36    2.6859     1.8397     4.8708     4.8708     3.1407     3.7129 
   H  37    5.0604     5.4215     1.0812     5.7469     1.4332     5.4482 
   H  38    5.8379     6.1381     1.5967     6.5338     2.1944     6.2443 
   H  39    2.9300     4.0840     6.3723     1.1766     5.7166     1.9119 
   H  40    2.5461     3.5192     6.6487     1.6200     5.7745     1.6889 
   H  41    1.7293     2.8441     5.8449     1.1766     4.9080     0.8122 
   H  42    6.6942     7.0274     2.1114     7.2581     3.0634     7.0528 
   H  43    7.1623     7.6200     2.2900     7.4715     3.6200     7.4114 
   H  44    6.4665     7.0274     1.5200     6.6399     3.0634     6.6443 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7321     1.0001     1.7321     0.0000 
   C  11    3.0000     1.0000     1.7320     1.7321     0.0000 
   C  12    1.0000     1.7320     1.0000     2.0000     2.6457     0.0000 
   C  13    1.0001     1.7321     2.0000     1.0000     2.6458     1.7321 
   C  14    2.6457     1.7320     1.0000     2.6458     2.0000     1.7320 
   C  15    1.7320     2.6457     1.7320     3.0000     3.4641     1.0000 
   C  16    1.7321     2.6458     3.0000     1.7320     3.4641     2.6458 
   C  17    2.6458     1.7321     2.6458     1.0000     2.0000     3.0000 
   C  18    3.6056     1.7321     2.6458     2.0000     1.0001     3.4641 
   C  19    3.6055     1.7320     2.0000     2.6458     1.0000     3.0000 
   C  20    4.5826     2.6458     3.4641     3.0000     1.7321     4.3589 
   C  21    4.5826     2.6457     3.0000     3.4641     1.7320     4.0000 
   C  22    5.0000     3.0000     3.6055     3.6056     2.0000     4.5826 
   C  23    4.0000     3.4641     2.6458     4.3590     3.6055     3.0000 
   C  24    4.0000     3.4641     4.3589     2.6457     3.6055     4.5826 
   C  25    4.5826     4.3589     3.4641     5.1962     4.5826     3.6055 
   H  26    2.3716     0.6201     1.6200     0.8743     0.8743     2.2901 
   H  27    0.6200     2.6200     2.2901     2.2901     3.6200     1.4158 
   H  28    2.1114     2.5121     1.5200     3.0634     3.1995     1.1766 
   H  29    2.2901     3.2380     2.2901     3.6201     4.0130     1.6200 
   H  30    1.5200     2.9083     2.1114     3.0634     3.8121     1.1766 
   H  31    1.5201     2.9083     3.0634     2.1114     3.8121     2.5121 
   H  32    2.2901     3.2380     3.6200     2.2900     4.0130     3.2380 
   H  33    2.1115     2.5121     3.0634     1.5200     3.1995     2.9083 
   H  34    3.4849     1.8396     1.7732     2.8292     1.4157     2.7431 
   H  35    5.0104     3.1407     3.3533     4.0130     2.2900     4.3433 
   H  36    5.6200     3.6200     4.2100     4.2101     2.6200     5.1927 
   H  37    3.9399     3.1021     2.4059     4.0507     3.1101     2.9560 
   H  38    4.5875     3.8917     3.1512     4.8282     3.8981     3.5888 
   H  39    4.0478     3.8121     4.6402     2.9082     4.0750     4.7390 
   H  40    4.6201     4.0131     4.9340     3.2380     4.0602     5.1928 
   H  41    4.0477     3.1995     4.1517     2.5120     3.1879     4.5067 
   H  42    5.0675     4.6402     3.8121     5.5323     4.7390     4.0750 
   H  43    5.0104     4.9339     4.0130     5.7415     5.1927     4.0601 
   H  44    4.1339     4.1517     3.1995     4.9156     4.5067     3.1879 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    2.6458     2.0000     0.0000 
   C  16    1.0000     4.0000     3.4641     0.0000 
   C  17    1.7320     3.4641     4.0000     2.0000     0.0000 
   C  18    3.0000     3.0000     4.3589     3.6055     1.7320     0.0000 
   C  19    3.4641     1.7320     3.6055     4.3589     3.0000     1.7321 
   C  20    4.0000     3.6056     5.1962     4.5826     2.6457     1.0000 
   C  21    4.3589     2.6457     4.5826     5.1962     3.6056     2.0000 
   C  22    4.5826     3.4641     5.2915     5.2915     3.4641     1.7321 
   C  23    4.5826     1.7321     2.6458     5.5678     5.1962     4.5826 
   C  24    2.9999     5.1961     5.5677     2.6457     1.7320     2.9999 
   C  25    5.2915     2.6458     3.0000     6.2450     6.0828     5.5678 
   H  26    1.8397     2.2901     3.2380     2.6008     1.2347     1.2347 
   H  27    1.4158     3.1407     1.8396     1.8397     3.1408     4.2101 
   H  28    2.9083     1.4956     0.6200     3.8121     4.0478     4.1517 
   H  29    3.2380     2.3716     0.6201     4.0131     4.6201     4.9341 
   H  30    2.5121     2.5558     0.6200     3.1995     4.0477     4.6403 
   H  31    1.1766     4.0477     3.1995     0.6200     2.5558     4.0750 
   H  32    1.6199     4.6200     4.0130     0.6200     2.3716     4.0601 
   H  33    1.1766     4.0478     3.8121     0.6200     1.4956     3.1879 
   H  34    3.5192     1.2347     3.2069     4.4726     3.3533     2.2901 
   H  35    4.8708     2.8292     4.8212     5.7415     4.2100     2.6200 
   H  36    5.1927     4.0130     5.8808     5.8809     4.0131     2.2901 
   H  37    4.3997     1.4155     2.8113     5.3983     4.8210     4.0630 
   H  38    5.1245     2.1829     3.2657     6.1177     5.6148     4.8385 
   H  39    3.0633     5.5322     5.6972     2.5121     2.1114     3.5504 
   H  40    3.6200     5.7415     6.1810     3.2380     2.2901     3.3533 
   H  41    3.0633     4.9155     5.5054     2.9083     1.5200     2.4824 
   H  42    5.7167     2.9083     3.5505     6.6898     6.3723     5.6973 
   H  43    5.7745     3.2380     3.3533     6.7055     6.6486     6.1810 
   H  44    4.9081     2.5121     2.4825     5.8323     5.8449     5.5055 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0000     1.7321     0.0000 
   C  22    1.7320     1.0001     1.0000     0.0000 
   C  23    3.0000     5.0001     3.6056     4.5826     0.0000 
   C  24    4.5826     3.6055     5.0000     4.5826     6.9282     0.0000 
   C  25    4.0000     6.0000     4.5826     5.5677     1.0000     7.8102 
   H  26    1.8397     2.2146     2.6009     2.7431     4.0131     2.9435 
   H  27    4.2100     5.1927     5.1927     5.6200     4.3433     4.3433 
   H  28    3.1879     4.9156     4.1339     4.9081     2.0404     5.6972 
   H  29    4.0601     5.7415     5.0104     5.7745     2.6008     6.1810 
   H  30    4.0750     5.5322     5.0675     5.7166     3.2567     5.5054 
   H  31    4.6403     5.0675     5.5322     5.7166     5.5055     3.2566 
   H  32    4.9340     5.0104     5.7415     5.7745     6.1810     2.6008 
   H  33    4.1517     4.1339     4.9156     4.9081     5.6973     2.0403 
   H  34    0.6200     2.6200     1.4158     2.2900     2.3801     5.0104 
   H  35    1.4158     2.2901     0.6200     1.4157     3.4849     5.6199 
   H  36    2.2901     1.4158     1.4158     0.6200     5.0104     5.0104 
   H  37    2.4267     4.4225     2.9898     3.9716     0.6200     6.5468 
   H  38    3.1671     5.1441     3.6167     4.6147     0.6199     7.3421 
   H  39    5.0675     4.2047     5.5456     5.1724     7.2581     0.6200 
   H  40    5.0105     3.8242     5.3371     4.8213     7.4716     0.6201 
   H  41    4.1339     3.0147     4.4738     4.0019     6.6399     0.6200 
   H  42    4.0478     6.0320     4.5067     5.5055     1.1766     8.1043 
   H  43    4.6200     6.6200     5.1927     6.1809     1.6199     8.3704 
   H  44    4.0477     6.0320     4.7390     5.6972     1.1766     7.5557 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    4.9340     0.0000 
   H  27    4.8212     2.9788     0.0000 
   H  28    2.4825     3.1297     2.3470     0.0000 
   H  29    2.7430     3.8390     2.2901     0.8768     0.0000 
   H  30    3.5505     3.4558     1.4244     1.2399     0.8769     0.0000 
   H  31    6.1022     2.9813     1.4245     3.6267     3.6981     2.8441 
   H  32    6.8428     3.1407     2.2901     4.3934     4.5380     3.6980 
   H  33    6.4446     2.3258     2.3470     4.0841     4.3935     3.6267 
   H  34    3.3800     2.1302     4.0601     2.7290     3.6056     3.7269 
   H  35    4.4187     3.1644     5.6083     4.3206     5.1927     5.3469 
   H  36    5.9770     3.3533     6.2400     5.4779     6.3493     6.3190 
   H  37    1.5968     3.6063     4.3561     2.1917     2.8966     3.4310 
   H  38    1.0812     4.4027     4.9496     2.6590     3.2086     3.8765 
   H  39    8.1043     3.3461     4.3108     5.8894     6.2979     5.5677 
   H  40    8.3705     3.4641     4.9592     6.2979     6.7955     6.1249 
   H  41    7.5557     2.6269     4.4626     5.5677     6.1249     5.5126 
   H  42    0.6200     5.1843     5.3469     3.0000     3.3362     4.1208 
   H  43    0.6200     5.5188     5.1927     2.8995     2.9999     3.8536 
   H  44    0.6200     4.7520     4.3206     2.0235     2.1650     3.0000 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8768     0.0000 
   H  34    4.6766     5.0728     4.3482     0.0000 
   H  35    6.0473     6.3006     5.4888     1.6200     0.0000 
   H  36    6.3190     6.3493     5.4780     2.8059     1.6199     0.0000 
   H  37    5.4046     6.0177     5.4629     1.8099     2.8665     4.3919 
   H  38    6.0827     6.7344     6.2146     2.5615     3.3916     4.9811 
   H  39    3.0874     2.3258     1.9641     5.4574     6.1647     5.6146 
   H  40    3.8414     3.1408     2.6423     5.4752     5.9543     5.1928 
   H  41    3.5282     2.9813     2.2883     4.6036     5.0925     4.4107 
   H  42    6.5859     7.2968     6.8485     3.4364     4.2626     5.8625 
   H  43    6.5219     7.2919     6.9399     4.0000     5.0104     6.5812 
   H  44    5.6451     6.4167     6.0772     3.4364     4.6528     6.1521 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    6.9140     7.7034     0.0000 
   H  40    7.0685     7.8654     0.8768     0.0000 
   H  41    6.2199     7.0170     1.2399     0.8769     0.0000 
   H  42    1.6344     0.8924     8.4337     8.6455     7.8102     0.0000 
   H  43    2.2128     1.6309     8.6454     8.9385     8.1334     0.8768 
   H  44    1.7880     1.5200     7.8102     8.1335     7.3448     1.2399 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0817226335
  Cl   2   -0.0820258094
   O   3   -0.4615966873
   O   4   -0.4646129291
   O   5   -0.2452296655
   O   6   -0.2452394377
   N   7   -0.3206844645
   C   8    0.0520251868
   C   9    0.0651962943
   C  10    0.0651867277
   C  11   -0.0153609157
   C  12    0.0156850830
   C  13    0.0156849553
   C  14    0.3375285905
   C  15   -0.0259926692
   C  16   -0.0259926697
   C  17    0.3372774107
   C  18    0.0633112147
   C  19   -0.0561924547
   C  20    0.0595379388
   C  21   -0.0600081072
   C  22   -0.0419511428
   C  23    0.0899766180
   C  24    0.0819856449
   C  25   -0.0305777296
   H  26    0.0451856793
   H  27    0.1515718967
   H  28    0.0289969974
   H  29    0.0289969974
   H  30    0.0289969974
   H  31    0.0289969974
   H  32    0.0289969974
   H  33    0.0289969974
   H  34    0.0621019529
   H  35    0.0618110635
   H  36    0.0632516819
   H  37    0.0694561469
   H  38    0.0694561469
   H  39    0.0660979430
   H  40    0.0660979430
   H  41    0.0660979430
   H  42    0.0262270898
   H  43    0.0262270898
   H  44    0.0262270898


BOND ANGLES
  14    3   23   C2   O3   C3    120.001
  17    4   24   C2   O3   C3    119.999
  12    7   13   C2  Npl   C2    120.001
  12    7   27   C2  Npl   HC    120.001
  13    7   27   C2  Npl   HC    119.998
   9    8   10   C2   C3   C2    120.001
   9    8   11   C2   C3  Car    120.001
   9    8   26   C2   C3   HC    179.974
  10    8   11   C2   C3  Car    119.998
  10    8   26   C2   C3   HC     59.995
  11    8   26  Car   C3   HC     60.003
   8    9   12   C3   C2   C2    120.001
   8    9   14   C3   C2   C2    119.999
  12    9   14   C2   C2   C2    120.001
   8   10   13   C3   C2   C2    119.998
   8   10   17   C3   C2   C2    120.001
  13   10   17   C2   C2   C2    120.001
   8   11   18   C3  Car  Car    119.998
   8   11   19   C3  Car  Car    120.001
  18   11   19  Car  Car  Car    120.001
   7   12    9  Npl   C2   C2    120.001
   7   12   15  Npl   C2   C3    119.999
   9   12   15   C2   C2   C3    120.001
   7   13   10  Npl   C2   C2    119.998
   7   13   16  Npl   C2   C3    120.001
  10   13   16   C2   C2   C3    120.001
   3   14    5   O3   C2   O2    119.998
   3   14    9   O3   C2   C2    120.001
   5   14    9   O2   C2   C2    120.001
  12   15   28   C2   C3   HC     90.001
  12   15   29   C2   C3   HC    179.974
  12   15   30   C2   C3   HC     89.999
  28   15   29   HC   C3   HC     89.995
  28   15   30   HC   C3   HC    179.974
  29   15   30   HC   C3   HC     90.005
  13   16   31   C2   C3   HC     89.999
  13   16   32   C2   C3   HC    179.974
  13   16   33   C2   C3   HC     90.001
  31   16   32   HC   C3   HC     90.000
  31   16   33   HC   C3   HC    179.974
  32   16   33   HC   C3   HC     90.000
   4   17    6   O3   C2   O2     79.999
   4   17   10   O3   C2   C2    119.999
   6   17   10   O2   C2   C2    160.003
   1   18   11   Cl  Car  Car    159.999
   1   18   20   Cl  Car  Car     80.003
  11   18   20  Car  Car  Car    119.998
  11   19   21  Car  Car  Car    120.001
  11   19   34  Car  Car   HC    119.998
  21   19   34  Car  Car   HC    120.002
   2   20   18   Cl  Car  Car    120.001
   2   20   22   Cl  Car  Car    120.001
  18   20   22  Car  Car  Car    119.998
  19   21   22  Car  Car  Car    120.001
  19   21   35  Car  Car   HC    120.002
  22   21   35  Car  Car   HC    119.998
  20   22   21  Car  Car  Car    120.001
  20   22   36  Car  Car   HC    119.998
  21   22   36  Car  Car   HC    120.001
   3   23   25   O3   C3   C3    119.999
   3   23   37   O3   C3   HC     79.993
   3   23   38   O3   C3   HC    160.002
  25   23   37   C3   C3   HC    160.009
  25   23   38   C3   C3   HC     80.000
  37   23   38   HC   C3   HC     80.009
   4   24   39   O3   C3   HC     90.001
   4   24   40   O3   C3   HC    179.974
   4   24   41   O3   C3   HC     89.999
  39   24   40   HC   C3   HC     89.995
  39   24   41   HC   C3   HC    179.974
  40   24   41   HC   C3   HC     90.005
  23   25   42   C3   C3   HC     90.001
  23   25   43   C3   C3   HC    179.974
  23   25   44   C3   C3   HC     89.999
  42   25   43   HC   C3   HC     90.000
  42   25   44   HC   C3   HC    179.974
  43   25   44   HC   C3   HC     90.000


TORSION ANGLES
  23    3   14    5      0.026
  23    3   14    9    179.974
  14    3   23   25    179.974
  14    3   23   37      0.026
  14    3   23   38      0.026
  24    4   17    6      0.026
  24    4   17   10    179.974
  17    4   24   39    179.974
  17    4   24   40    179.974
  17    4   24   41      0.026
  13    7   12    9      0.026
  13    7   12   15    179.974
  27    7   12    9    179.974
  27    7   12   15      0.026
  12    7   13   10      0.026
  12    7   13   16    179.974
  27    7   13   10    179.974
  27    7   13   16      0.026
  10    8    9   12      0.026
  10    8    9   14    179.974
  11    8    9   12    179.974
  11    8    9   14      0.026
  26    8    9   12      0.026
  26    8    9   14    179.974
   9    8   10   13      0.026
   9    8   10   17    179.974
  11    8   10   13    179.974
  11    8   10   17      0.026
  26    8   10   13    179.974
  26    8   10   17      0.026
   9    8   11   18    179.974
   9    8   11   19      0.026
  10    8   11   18      0.026
  10    8   11   19    179.974
  26    8   11   18      0.026
  26    8   11   19    179.974
   8    9   12    7      0.026
   8    9   12   15    179.974
  14    9   12    7    179.974
  14    9   12   15      0.026
   8    9   14    3    179.974
   8    9   14    5      0.026
  12    9   14    3      0.026
  12    9   14    5    179.974
   8   10   13    7      0.026
   8   10   13   16    179.974
  17   10   13    7    179.974
  17   10   13   16      0.026
   8   10   17    4    179.974
   8   10   17    6      0.026
  13   10   17    4      0.026
  13   10   17    6    179.974
   8   11   18    1      0.026
   8   11   18   20    179.974
  19   11   18    1    179.974
  19   11   18   20      0.026
   8   11   19   21    179.974
   8   11   19   34      0.026
  18   11   19   21      0.026
  18   11   19   34    179.974
   7   12   15   28    179.974
   7   12   15   29    179.974
   7   12   15   30      0.026
   9   12   15   28      0.026
   9   12   15   29      0.026
   9   12   15   30    179.974
   7   13   16   31      0.026
   7   13   16   32      0.026
   7   13   16   33    179.974
  10   13   16   31    179.974
  10   13   16   32    179.974
  10   13   16   33      0.026
   1   18   20    2      0.026
   1   18   20   22    179.974
  11   18   20    2    179.974
  11   18   20   22      0.026
  11   19   21   22      0.026
  11   19   21   35    179.974
  34   19   21   22    179.974
  34   19   21   35      0.026
   2   20   22   21    179.974
   2   20   22   36      0.026
  18   20   22   21      0.026
  18   20   22   36    179.974
  19   21   22   20      0.026
  19   21   22   36    179.974
  35   21   22   20    179.974
  35   21   22   36      0.026
   3   23   25   42    179.974
   3   23   25   43      0.026
   3   23   25   44      0.026
  37   23   25   42      0.026
  37   23   25   43    179.974
  37   23   25   44    179.974
  38   23   25   42      0.026
  38   23   25   43    179.974
  38   23   25   44    179.974


CHIRAL ATOMS
  38   23   25   44    179.974