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6-(chloromethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
6-(chloromethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one ID: AN-27114
CAS:857272-02-7
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCc1cc2N(CCCOC)C(=O)COc2cc1	46835223
FORMULA: C13H16ClNO3
MASS: 269.7240
EXACT MASS: 269.0818711
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.6558     0.0000 
   O   3    7.0453     5.2915     0.0000 
   O   4    6.1483     2.6457     3.0000     0.0000 
   N   5    4.4234     2.0000     3.4641     1.7320     0.0000 
   C   6    4.6381     3.0000     2.6457     2.0000     1.0000     0.0000 
   C   7    3.5321     1.7321     4.3589     2.6458     1.0001     1.7321 
   C   8    5.6215     3.6055     1.7320     1.7320     1.7320     1.0000 
   C   9    3.6784     1.0001     5.1962     3.0000     1.7321     2.6458 
   C  10    5.2642     1.7320     3.6055     1.0000     1.0000     1.7320 
   C  11    5.3634     1.0000     4.5826     1.7320     1.7320     2.6457 
   C  12    2.6864     2.6903     4.5812     3.4922     1.7603     2.0073 
   C  13    6.0454     4.5826     1.0000     2.6457     2.6457     1.7320 
   C  14    1.7320     3.0694     5.6079     4.4241     2.7088     3.0490 
   C  15    3.0659     1.7603     6.1271     4.0415     2.6902     3.5080 
   C  16    2.0245     2.7088     6.3072     4.6536     3.0694     3.6691 
   C  17    1.0000     4.0694     6.0453     5.2623     3.5303     3.6626 
   C  18    7.5882     6.2450     1.0000     4.0000     4.3589     3.4641 
   H  19    4.6633     3.5889     2.4059     2.5068     1.5967     0.6200 
   H  20    4.0259     2.9561     3.1512     2.5068     1.0813     0.6200 
   H  21    5.6497     3.1102     2.1829     1.1266     1.4155     1.0812 
   H  22    6.2321     3.8982     1.4155     1.6279     2.1829     1.5968 
   H  23    5.7079     1.0812     5.1245     2.1829     2.3451     3.2657 
   H  24    5.9463     1.5968     4.3997     1.4155     2.0295     2.8113 
   H  25    2.8754     3.1812     4.2005     3.5458     1.8711     1.7865 
   H  26    6.1775     5.1245     1.0813     3.2657     3.1512     2.1828 
   H  27    5.4647     4.3998     1.5967     2.8114     2.4060     1.4156 
   H  28    3.4292     1.8710     6.6422     4.3807     3.1811     4.0532 
   H  29    1.8116     3.2062     6.9065     5.2633     3.6893     4.2751 
   H  30    1.5968     4.0042     5.4680     4.8872     3.1691     3.1699 
   H  31    1.0813     4.6555     6.1862     5.6810     3.9587     3.9585 
   H  32    8.0974     6.4445     1.1766     4.0478     4.6402     3.8121 
   H  33    7.9694     6.8428     1.6200     4.6200     4.9340     4.0130 
   H  34    7.0968     6.1022     1.1766     4.0478     4.1517     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.4641     0.0000 
   C  10    1.7321     2.0000     2.0000     0.0000 
   C  11    2.0000     3.0000     1.7321     1.0000     0.0000 
   C  12    1.0416     3.0072     1.7761     2.6799     3.0416     0.0000 
   C  13    3.4641     1.0000     4.3589     3.0000     4.0000     3.6019 
   C  14    1.8001     4.0488     2.0693     3.5322     3.6767     1.0417 
   C  15    1.7760     4.4033     1.0416     3.0415     2.6799     2.0693 
   C  16    2.0693     4.6477     1.8001     3.6767     3.5322     1.8002 
   C  17    2.7152     4.6373     3.0693     4.4273     4.6529     1.7702 
   C  18    5.1962     2.6457     6.0828     4.5826     5.5678     5.2837 
   H  19    2.1829     1.0813     3.1512     2.3451     3.2657     2.1891 
   H  20    1.4156     1.5967     2.4060     2.0296     2.8114     1.4341 
   H  21    2.4059     0.6200     3.1022     1.4332     2.4267     2.9721 
   H  22    3.1513     0.6200     3.8918     2.1944     3.1671     3.5986 
   H  23    2.5068     3.5889     2.0295     1.5967     0.6200     3.5408 
   H  24    2.5069     2.9561     2.3452     1.0812     0.6200     3.5372 
   H  25    1.4559     2.7518     2.3300     2.8621     3.3913     0.6200 
   H  26    3.8917     1.5967     4.8281     3.5889     4.5875     3.8880 
   H  27    3.1022     1.0813     4.0507     2.9561     3.9400     3.1017 
   H  28    2.3299     4.9111     1.4558     3.3912     2.8620     2.6893 
   H  29    2.6893     5.2588     2.3593     4.2806     4.0814     2.3594 
   H  30    2.4738     4.1196     3.0191     4.1184     4.4673     1.4459 
   H  31    3.2202     4.8960     3.6567     4.8963     5.1937     2.2164 
   H  32    5.5323     2.9083     6.3723     4.7390     5.6972     5.7125 
   H  33    5.7415     3.2380     6.6486     5.1927     6.1810     5.7636 
   H  34    4.9156     2.5121     5.8449     4.5067     5.5055     4.8961 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6208     0.0000 
   C  15    5.2401     1.8001     0.0000 
   C  16    5.3519     1.0416     1.0416     0.0000 
   C  17    5.0454     1.0000     2.7152     1.7702     0.0000 
   C  18    1.7320     6.2775     6.9721     7.0585     6.5953     0.0000 
   H  19    1.4156     3.2052     3.9345     3.9564     3.6658     3.1022 
   H  20    2.1828     2.4711     3.1446     3.1700     3.0460     3.8917 
   H  21    1.5967     3.9961     4.0949     4.4680     4.6940     3.1512 
   H  22    1.0812     4.6387     4.8726     5.1913     5.2512     2.4059 
   H  23    4.5875     4.0730     2.8384     3.7860     5.0670     6.1177 
   H  24    3.9399     4.2421     3.2997     4.1447     5.2033     5.3983 
   H  25    3.2036     1.4560     2.6893     2.3594     1.8859     4.8306 
   H  26    0.6200     4.8692     5.6580     5.6757     5.1827     1.4156 
   H  27    0.6200     4.0965     4.8642     4.8835     4.4653     2.1828 
   H  28    5.7817     2.3593     0.6200     1.4559     3.2148     7.5118 
   H  29    5.9431     1.4558     1.4558     0.6200     1.8859     7.6397 
   H  30    4.4695     1.0813     2.8790     2.0710     0.6200     5.9920 
   H  31    5.1932     1.5968     3.3351     2.3825     0.6200     6.6534 
   H  32    2.1114     6.7264     7.3024     7.4606     7.0998     0.6200 
   H  33    2.2901     6.7339     7.5152     7.5533     6.9866     0.6200 
   H  34    1.5200     5.8598     6.6832     6.6898     6.1120     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    1.4515     1.6888     0.0000 
   H  22    1.6889     2.2064     0.7971     0.0000 
   H  23    3.8856     3.4208     3.0000     3.7118     0.0000 
   H  24    3.4208     3.0946     2.3438     3.0000     0.7971     0.0000 
   H  25    1.7985     1.1667     2.8430     3.3671     3.9378     3.8235 
   H  26    1.7320     2.5290     2.2063     1.6888     5.1826     4.5499 
   H  27    0.9351     1.7320     1.6889     1.4516     4.5500     3.9768 
   H  28    4.5086     3.7264     4.5577     5.3475     2.8880     3.4673 
   H  29    4.5392     3.7605     5.0873     5.8073     4.2871     4.6991 
   H  30    3.1129     2.5499     4.2287     4.7383     4.9359     4.9790 
   H  31    3.8691     3.3394     5.0222     5.5157     5.6323     5.7255 
   H  32    3.5240     4.2935     3.3355     2.5474     6.2146     5.4629 
   H  33    3.6063     4.4026     3.7599     3.0231     6.7344     6.0177 
   H  34    2.7563     3.5531     3.0828     2.4199     6.0827     5.4046 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.4186     0.0000 
   H  27    2.6556     0.7970     0.0000 
   H  28    3.3093     6.2215     5.4319     0.0000 
   H  29    2.8788     6.2473     5.4594     1.6658     0.0000 
   H  30    1.3859     4.5824     3.8794     3.4398     2.3316     0.0000 
   H  31    2.1795     5.2583     4.5902     3.8318     2.4437     0.7971 
   H  32    5.2953     1.9301     2.6420     7.8188     8.0540     6.5051 
   H  33    5.2790     1.8777     2.6726     8.0662     8.1229     6.3743 
   H  34    4.4043     1.0254     1.8216     7.2451     7.2548     5.5009 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    7.1882     0.0000 
   H  33    6.9994     0.8768     0.0000 
   H  34    6.1348     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1203960976
   O   2   -0.4808941393
   O   3   -0.3829176814
   O   4   -0.2715093827
   N   5   -0.2653631145
   C   6    0.0220838507
   C   7    0.0785911477
   C   8   -0.0132196367
   C   9    0.1425161949
   C  10    0.2575025585
   C  11    0.1657645968
   C  12   -0.0323838649
   C  13    0.0487389444
   C  14   -0.0307984333
   C  15   -0.0177688318
   C  16   -0.0538694780
   C  17    0.0476736952
   C  18    0.0364406211
   H  19    0.0469263058
   H  20    0.0469263058
   H  21    0.0302622576
   H  22    0.0302622576
   H  23    0.0794971213
   H  24    0.0794971213
   H  25    0.0640369655
   H  26    0.0560020145
   H  27    0.0560020145
   H  28    0.0654709804
   H  29    0.0621790749
   H  30    0.0478501630
   H  31    0.0478501630
   H  32    0.0523487685
   H  33    0.0523487685
   H  34    0.0523487685


BOND ANGLES
   9    2   11  Car   O3   C3    120.001
  13    3   18   C3   O3   C3    120.001
   6    5    7   C3  Nam  Car    119.998
   6    5   10   C3  Nam   C2    120.001
   7    5   10  Car  Nam   C2    120.001
   5    6    8  Nam   C3   C3    120.001
   5    6   19  Nam   C3   HC    159.996
   5    6   20  Nam   C3   HC     80.006
   8    6   19   C3   C3   HC     80.004
   8    6   20   C3   C3   HC    159.993
  19    6   20   HC   C3   HC     79.990
   5    7    9  Nam  Car  Car    119.998
   5    7   12  Nam  Car  Car    119.116
   9    7   12  Car  Car  Car    120.886
   6    8   13   C3   C3   C3    120.001
   6    8   21   C3   C3   HC     79.995
   6    8   22   C3   C3   HC    160.002
  13    8   21   C3   C3   HC    160.004
  13    8   22   C3   C3   HC     79.997
  21    8   22   HC   C3   HC     80.007
   2    9    7   O3  Car  Car    119.998
   2    9   15   O3  Car  Car    119.120
   7    9   15  Car  Car  Car    120.882
   4   10    5   O2   C2  Nam    119.999
   4   10   11   O2   C2   C3    120.001
   5   10   11  Nam   C2   C3    120.001
   2   11   10   O3   C3   C2    120.001
   2   11   23   O3   C3   HC     79.995
   2   11   24   O3   C3   HC    160.002
  10   11   23   C2   C3   HC    160.004
  10   11   24   C2   C3   HC     79.997
  23   11   24   HC   C3   HC     80.007
   7   12   14  Car  Car  Car    119.554
   7   12   25  Car  Car   HC    120.221
  14   12   25  Car  Car   HC    120.225
   3   13    8   O3   C3   C3    120.001
   3   13   26   O3   C3   HC     80.004
   3   13   27   O3   C3   HC    159.993
   8   13   26   C3   C3   HC    159.996
   8   13   27   C3   C3   HC     80.006
  26   13   27   HC   C3   HC     79.990
  12   14   16  Car  Car  Car    119.560
  12   14   17  Car  Car   C3    120.216
  16   14   17  Car  Car   C3    120.224
   9   15   16  Car  Car  Car    119.563
   9   15   28  Car  Car   HC    120.216
  16   15   28  Car  Car   HC    120.221
  14   16   15  Car  Car  Car    119.555
  14   16   29  Car  Car   HC    120.225
  15   16   29  Car  Car   HC    120.220
   1   17   14   Cl   C3  Car    119.994
   1   17   30   Cl   C3   HC    160.007
   1   17   31   Cl   C3   HC     80.004
  14   17   30  Car   C3   HC     79.999
  14   17   31  Car   C3   HC    160.002
  30   17   31   HC   C3   HC     80.003
   3   18   32   O3   C3   HC     90.000
   3   18   33   O3   C3   HC    179.974
   3   18   34   O3   C3   HC     90.000
  32   18   33   HC   C3   HC     90.000
  32   18   34   HC   C3   HC    179.974
  33   18   34   HC   C3   HC     90.000


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