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Amlodipine-d4 maleic acid
Amlodipine-d4 maleic acid ID: B187313
CAS:88150-42-9 (non-d)
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(=C(NC(=C(C1c1c(Cl)cccc1)C(=O)OC)C)COC(C([2H])([2H])N)([2H])[2H])C(=O)OCC.C(=O)(/C=C\C(=O)O)O	
FORMULA: C24H25ClD4N2O9
MASS: 528.9727
EXACT MASS: 528.1812652
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4293     0.0000 
   C   3    0.8275     0.8248     0.0000 
   C   4    0.8167     1.6487     1.4259     0.0000 
   C   5    1.6440     0.8250     1.4264     1.4250     0.0000 
   N   6    1.4229     1.4316     1.6500     0.8233     0.8254     0.0000 
   C   7    2.4662     3.7754     3.2937     2.1785     3.5878     2.8500 
   C   8    2.9630     4.3563     3.7701     2.8500     4.2750     3.5854 
   C   9    2.1916     0.8305     1.4375     2.4792     1.4321     2.1888 
   C  10    0.8233     2.1787     1.4250     1.4229     2.4673     2.1766 
   C  11    1.8548     1.8449     1.2917     2.6265     2.6247     2.9417 
   O  12    1.6430     2.9705     2.4704     1.4250     2.8500     2.1754 
   C  13    1.4259     2.4762     2.1837     0.8275     2.1793     1.4250 
   C  14    5.0110     6.2869     5.4681     5.4660     6.6550     6.2837 
   C  15    4.4299     5.8378     5.0796     4.6578     6.0101     5.4720 
   C  16    5.2145     6.6086     5.8342     5.4720     6.8115     6.2885 
   C  17    5.4712     6.8115     6.0072     5.8338     7.1049     6.6571 
   C  18    2.1250     2.5552     1.8504     2.9417     3.2704     3.4317 
   O  19    2.4870     1.4321     1.6595     2.9792     2.1848     2.8637 
   O  20    1.4280     2.4673     1.6424     2.1756     2.9647     2.8508 
   H  21    2.1720     3.2923     2.9671     1.6436     2.9625     2.1704 
   H  22    3.2916     4.5884     4.1191     2.9705     4.3571     3.5878 
   H  23    2.1655     3.5800     2.9585     2.1664     3.5762     2.9556 
   H  24    3.5821     5.0056     4.3513     3.5854     5.0035     4.3523 
   N  25    3.7715     5.1448     4.5860     3.5888     5.0067     4.2751 
   O  26    5.4643     6.6514     5.8265     5.9977     7.0969     6.8012 
   O  27    4.3458     5.7750     5.0748     4.4283     5.8336     5.2126 
   O  28    2.8625     1.4333     2.1884     2.9761     1.6538     2.4792 
   O  29    1.4250     2.8542     2.1785     1.6461     2.9676     2.4694 
   C  30    2.4745     1.4321     2.1852     2.1843     0.8305     1.4333 
  Cl  31    1.8541     2.7383     1.9267     2.6270     3.3131     3.2704 
   O  32    3.8463     5.2156     4.4283     4.1873     5.4704     5.0105 
   O  33    4.1877     5.4704     4.6539     4.6502     5.8317     5.4660 
   C  34    2.5586     2.1125     1.8471     3.2668     2.9375     3.4282 
   C  35    2.9500     3.2704     2.6299     3.7667     4.0278     4.2416 
   C  36    2.1769     3.5891     2.8500     2.4694     3.7712     3.2927 
   C  37    3.6039     2.1884     2.8667     3.7831     2.4786     3.3040 
   C  38    3.2761     2.9375     2.6276     4.0258     3.7625     4.2388 
   C  39    2.8500     4.2792     3.5878     2.9676     4.3549     3.7712 
   C  40    3.4372     3.4258     2.9417     4.2388     4.2361     4.5917 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8233     0.0000 
   C   9    4.5946     5.1498     0.0000 
   C  10    2.1774     2.4662     2.8625     0.0000 
   C  11    4.0989     4.3704     1.9298     1.9289     0.0000 
   O  12    0.8233     1.4250     3.7833     1.4259     3.3151     0.0000 
   C  13    1.4250     2.1769     3.3066     1.6500     3.2743     0.8233 
   C  14    4.3347     3.6380     6.8194     4.1877     5.1215     4.4219 
   C  15    3.0363     2.2420     6.5131     3.6622     5.1376     3.3681 
   C  16    3.8429     3.0363     7.2595     4.4299     5.7935     4.1914 
   C  17    4.4219     3.6502     7.3988     4.6569     5.7864     4.6553 
   C  18    3.9777     4.0932     2.7474     1.8516     0.8305     3.2707 
   O  19    4.9532     5.4096     0.8250     2.9825     1.5101     4.1299 
   O  20    2.8538     2.9673     2.9756     0.8250     1.5021     2.1807 
   H  21    0.8305     1.6538     4.1227     2.1781     3.9777     0.8250 
   H  22    0.8254     0.8292     5.4112     2.9702     4.8986     1.6487 
   H  23    0.8208     0.8284     4.3571     1.6379     3.5475     0.8140 
   H  24    1.6466     0.8233     5.7694     2.9630     4.7703     2.1769 
   N  25    1.4251     0.8296     5.9490     3.2958     5.1977     2.1793 
   O  26    5.0594     4.4010     7.1087     4.6487     5.3053     5.0670 
   O  27    2.5412     1.7180     6.5089     3.6553     5.3363     3.0425 
   O  28    5.1498     5.7694     0.8233     3.5973     2.7409     4.3644 
   O  29    1.4259     1.6430     3.6002     0.8233     2.7389     0.8250 
   C  30    4.2833     5.0118     1.6500     3.2978     3.2704     3.5931 
  Cl  31    3.2669     3.3065     3.1446     1.2958     1.4333     2.6282 
   O  32    2.9069     2.2209     5.8460     3.0425     4.3745     3.0363 
   O  33    3.6380     3.0061     6.0181     3.3645     4.3651     3.6502 
   C  34    4.8957     5.1906     1.8481     2.7389     0.8233     4.0989 
   C  35    4.6958     4.7225     3.3217     2.6334     1.4321     4.0306 
   C  36    1.6500     1.4259     4.2875     1.4250     3.1325     1.4301 
   C  37    5.9483     6.5447     1.4292     4.2917     3.1443     5.1529 
   C  38    5.4951     5.7000     2.6270     3.3178     1.4280     4.7275 
   C  39    1.4264     0.8208     5.0184     2.1777     3.9545     1.6481 
   C  40    5.4091     5.4951     3.2704     3.2761     1.6500     4.6996 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2094     0.0000 
   C  15    4.1914     1.6500     0.0000 
   C  16    5.0146     1.4280     0.8233     0.0000 
   C  17    5.4710     0.8233     1.4280     0.8250     0.0000 
   C  18    3.4346     4.3568     4.5286     5.1294     5.0544     0.0000 
   O  19    3.7891     6.6168     6.5131     7.2125     7.2595     2.3289 
   O  20    2.4750     3.8463     3.6594     4.3500     4.4299     1.1329 
   H  21    0.8161     5.0742     3.8492     4.6618     5.2152     4.0277 
   H  22    2.1777     4.4064     2.9105     3.6535     4.3383     4.7259 
   H  23    1.6373     3.6586     2.5541     3.3774     3.8519     3.3077 
   H  24    2.9670     3.0061     1.4796     2.2420     2.9069     4.3636 
   N  25    2.8500     3.8204     2.2326     2.9176     3.6494     4.8983 
   O  26    5.8253     0.8250     2.4750     2.1835     1.4301     4.4971 
   O  27    3.8463     2.4750     0.8250     1.4301     2.1835     4.8246 
   O  28    3.7833     7.6253     7.2595     8.0210     8.1890     3.5643 
   O  29    1.4301     3.8397     3.0425     3.8463     4.1877     2.5540 
   C  30    2.8583     7.4855     6.8194     7.6253     7.9316     3.9851 
  Cl  31    2.9458     3.7119     3.7322     4.3658     4.3572     0.8254 
   O  32    3.8429     1.4280     0.8233     1.4250     1.6466     3.7332 
   O  33    4.4219     0.8233     1.4280     1.6466     1.4250     3.6295 
   C  34    3.9821     5.7864     5.9168     6.5462     6.4877     1.4333 
   C  35    4.2456     4.3663     4.8284     5.3324     5.1294     0.8250 
   C  36    2.1829     3.0333     2.2529     3.0425     3.3645     2.7324 
   C  37    4.5970     8.1941     7.9401     8.6814     8.7986     3.9717 
   C  38    4.6996     5.7935     6.1493     6.7065     6.5462     1.6538 
   C  39    2.4714     2.9084     1.7200     2.5433     3.0362     3.5509 
   C  40    4.8144     5.1376     5.6573     6.1493     5.9168     1.4321 

              O  19      O  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    2.8625     0.0000 
   H  21    4.5936     2.9711     0.0000 
   H  22    5.7786     3.5935     1.4333     0.0000 
   H  23    4.5884     2.1752     1.4243     1.4321     0.0000 
   H  24    5.9455     3.2895     2.4771     1.4316     1.4333     0.0000 
   N  25    6.2317     3.7797     2.1828     0.8192     1.6579     0.8375 
   O  26    6.8154     4.1841     5.7646     5.1883     4.3404     3.8073 
   O  27    6.6126     3.8343     3.3717     2.2423     2.2619     0.8949 
   O  28    1.4280     3.7791     4.5869     5.9466     5.0059     6.4349 
   O  29    3.7872     1.4280     1.6500     2.1806     0.8146     2.1728 
   C  30    2.4750     3.7760     3.5878     5.0142     4.3507     5.7658 
  Cl  31    2.9072     0.4709     3.4288     3.9777     2.5470     3.5425 
   O  32    5.7875     2.9250     3.6552     3.0102     2.2507     1.6644 
   O  33    5.8460     3.0425     4.3389     3.8123     2.9148     2.4888 
   C  34    1.1363     2.3144     4.7225     5.7028     4.3661     5.5922 
   C  35    2.7474     1.8516     4.8096     5.4083     3.9768     4.8897 
   C  36    4.3685     1.6466     2.1862     2.1847     0.8293     1.6430 
   C  37    1.6523     4.3687     5.4042     6.7518     5.7654     7.1860 
   C  38    1.8481     2.7389     5.4048     6.2800     4.8926     6.0116 
   C  39    5.1549     2.4720     2.1852     1.6500     0.8341     0.8176 
   C  40    2.5552     2.5586     5.4443     6.1505     4.7259     5.7000 

              N  25      O  26      O  27      O  28      O  29      C  30
              ------------------------------------------------------------------
   N  25    0.0000 
   O  26    4.6300     0.0000 
   O  27    1.4880     3.3000     0.0000 
   O  28    6.5437     7.9278     7.2083     0.0000 
   O  29    2.4725     4.4163     2.9208     4.2875     0.0000 
   C  30    5.7084     7.9237     6.6126     1.4280     3.7791     0.0000 
  Cl  31    4.0991     3.9641     4.0020     3.9643     1.8478     4.1044 
   O  32    2.5013     2.1807     1.4259     6.6168     2.5412     6.2945 
   O  33    3.3259     1.4259     2.1807     6.8194     3.0333     6.6622 
   C  34    6.0186     5.8917     6.1453     2.5552     3.5550     3.4276 
   C  35    5.4993     4.3526     5.2386     4.1074     3.2725     4.6999 
   C  36    2.1869     3.6451     2.2442     5.0160     0.8233     4.5896 
   C  37    7.3304     8.4361     7.9355     0.8248     5.0219     2.1797 
   C  38    6.5172     5.7822     6.4754     3.2704     4.1018     4.2375 
   C  39    1.4331     3.6384     1.4959     5.7125     1.4250     5.1469 
   C  40    6.2861     5.0585     6.0670     3.9806     3.9844     4.8074 

             Cl  31      O  32      O  33      C  34      C  35      C  36
              ------------------------------------------------------------------
  Cl  31    0.0000 
   O  32    2.9525     0.0000 
   O  33    2.9397     0.8250     0.0000 
   C  34    2.1859     5.1376     5.0627     0.0000 
   C  35    1.4316     4.0076     3.7332     1.6538     0.0000 
   C  36    1.9199     1.7180     2.2392     3.9527     3.3125     0.0000 
   C  37    4.4886     7.2642     7.4039     2.7468     4.3894     5.7167 
   C  38    2.4792     5.3403     5.1376     0.8250     1.4333     4.3738 
   C  39    2.7324     1.4809     2.2233     4.7759     4.0991     0.8254 
   C  40    2.1888     4.8358     4.5365     1.4280     0.8305     4.1018 

              C  37      C  38      C  39      C  40
              --------------------------------------------
   C  37    0.0000 
   C  38    3.3223     0.0000 
   C  39    6.4432     5.1964     0.0000 
   C  40    4.1075     0.8233     4.9016     0.0000 



ATOMIC CHARGES
   C   1    0.0750118014
   C   2    0.0726069979
   C   3    0.0822406153
   C   4    0.0803382742
   C   5    0.0510904178
   N   6   -0.2187535049
   C   7    0.0647009584
   C   8    0.0559179394
   C   9    0.3388686599
   C  10    0.3388324000
   C  11   -0.0032488755
   O  12   -0.3592406496
   C  13    0.1837819412
   C  14    0.3881764759
   C  15    0.3881764759
   C  16    0.0929157825
   C  17    0.0929157825
   C  18    0.0543117944
   O  19   -0.2451913858
   O  20   -0.2451918797
   H  21    0.0573848570
   H  22    0.0573848570
   H  23    0.0479127525
   H  24    0.0479127525
   N  25   -0.1411193399
   O  26   -0.2405461292
   O  27   -0.2405461292
   O  28   -0.4415084767
   O  29   -0.4456132338
   C  30    0.0491155909
  Cl  31   -0.0825521725
   O  32   -0.2405461292
   O  33   -0.2405461292
   C  34   -0.0027929118
   C  35    0.0110958974
   C  36    0.2088842858
   C  37    0.2559409213
   C  38   -0.0002490384
   C  39    0.0512818423
   C  40    0.0008459118


BOND ANGLES
   3    1    4   C3   C2   C2    120.271
   3    1   10   C3   C2   C2    119.365
   4    1   10   C2   C2   C2    120.363
   3    2    9   C3   C2   C2    120.548
   3    2    5   C3   C2   C2    119.670
   5    2    9   C2   C2   C2    119.782
   1    3    2   C2   C3   C2    119.764
   2    3   11   C2   C3  Car    119.670
   1    3   11   C2   C3  Car    120.566
   1    4    6   C2   C2  Npl    120.363
   1    4   13   C2   C2   C3    120.271
   6    4   13  Npl   C2   C3    119.365
   6    5   30  Npl   C2   C3    119.897
   2    5    6   C2   C2  Npl    120.321
   2    5   30   C2   C2   C3    119.782
   4    6    5   C2  Npl   C2    119.611
   8    7   12   C3   C3   O3    119.863
  12    7   21   O3   C3    D     59.850
  12    7   22   O3   C3    D    179.748
   8    7   21   C3   C3    D    179.713
   8    7   22   C3   C3    D     60.389
  21    7   22    D   C3    D    119.897
   7    8   23   C3   C3    D     59.598
   7    8   24   C3   C3    D    179.974
   7    8   25   C3   C3   N3    119.116
  23    8   24    D   C3    D    120.402
  23    8   25    D   C3   N3    178.714
  24    8   25    D   C3   N3     60.884
   2    9   19   C2   C2   O2    119.782
   2    9   28   C2   C2   O3    120.150
  19    9   28   O2   C2   O3    120.069
   1   10   20   C2   C2   O2    120.069
   1   10   29   C2   C2   O3    119.863
  20   10   29   O2   C2   O3    120.069
   3   11   18   C3  Car  Car    119.782
   3   11   34   C3  Car  Car    120.069
  18   11   34  Car  Car  Car    120.150
   7   12   13   C3   O3   C3    119.863
   4   13   12   C2   C3   O3    119.365
  17   14   26   C2  Cac O.co2    120.360
  17   14   33   C2  Cac O.co2    119.863
  26   14   33 O.co2  Cac O.co2    119.777
  16   15   27   C2  Cac O.co2    120.360
  16   15   32   C2  Cac O.co2    119.863
  27   15   32 O.co2  Cac O.co2    119.777
  15   16   17  Cac   C2   C2    120.069
  14   17   16  Cac   C2   C2    120.069
  11   18   31  Car  Car   Cl    119.897
  11   18   35  Car  Car  Car    119.782
  31   18   35   Cl  Car  Car    120.321
   9   28   37   C2   O3   C3    120.261
  10   29   36   C2   O3   C3    119.863
  11   34   38  Car  Car  Car    120.069
  18   35   40  Car  Car  Car    119.782
  29   36   39   O3   C3   C3    119.611
  34   38   40  Car  Car  Car    120.069
  35   40   38  Car  Car  Car    120.150


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


CHIRAL ATOMS
  18   35   40   38      0.026