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methyl 2-methyloxazole-4-carboxylate
methyl 2-methyloxazole-4-carboxylate ID: AN-10086
CAS:85806-67-3
Supplier:AN PharmaTech Co Ltd

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SMILES:o1c(nc(c1)C(=O)OC)C	10855551
FORMULA: C6H7NO3
MASS: 141.1247
EXACT MASS: 141.0425931
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0608     0.0000 
   O   3    3.3318     1.7321     0.0000 
   N   4    1.6180     2.6767     2.0886     0.0000 
   C   5    1.6180     1.7320     1.7321     1.0000     0.0000 
   C   6    0.9999     3.3317     3.0608     1.0000     1.6180     0.0000 
   C   7    1.0000     2.0885     2.6767     1.6180     0.9999     1.6180 
   C   8    1.7821     4.3155     3.8543     1.7820     2.5876     1.0001 
   C   9    2.5876     1.0000     1.0000     1.7820     1.0001     2.5876 
   C  10    4.0554     1.0000     2.0000     3.5129     2.6458     4.2636 
   H  11    1.4537     1.9696     2.9537     2.2159     1.4537     2.2159 
   H  12    1.5990     4.4556     4.2216     2.1362     2.7749     1.1766 
   H  13    2.3514     4.9288     4.3888     2.3514     3.1982     1.6201 
   H  14    2.1361     4.2618     3.5578     1.5990     2.5417     1.1766 
   H  15    4.0468     1.1766     1.4955     3.2631     2.5121     4.1072 
   H  16    4.6732     1.6200     2.3716     4.0686     3.2379     4.8549 
   H  17    4.1574     1.1766     2.5557     3.8472     2.9083     4.5006 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    1.7821     3.5202     0.0000 
   C  10    3.0883     5.2268     1.7321     0.0000 
   H  11    0.6200     3.1609     1.9763     2.9448     0.0000 
   H  12    2.5417     0.6200     3.7584     5.4109     3.0502     0.0000 
   H  13    3.1982     0.6200     4.1144     5.8303     3.7612     0.8769 
   H  14    2.7749     0.6200     3.3804     5.1118     3.3834     1.2400 
   H  15    3.1387     5.0280     1.5200     0.6200     3.1172     5.2784 
   H  16    3.7082     5.8064     2.2900     0.6200     3.5563     6.0104 
   H  17    3.1611     5.4887     2.1114     0.6199     2.8975     5.6091 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    5.6126     4.8446     0.0000 
   H  16    6.4038     5.6634     0.8768     0.0000 
   H  17    6.1033     5.4368     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4473124895
   O   2   -0.4633272077
   O   3   -0.2431267391
   N   4   -0.2069035773
   C   5    0.1856135679
   C   6    0.1929699513
   C   7    0.1264032364
   C   8    0.0121499323
   C   9    0.3605953653
   C  10    0.0820449597
   H  11    0.1054439607
   H  12    0.0323843102
   H  13    0.0323843102
   H  14    0.0323843102
   H  15    0.0660987031
   H  16    0.0660987031
   H  17    0.0660987031


BOND ANGLES
   6    1    7  Car   O2  Car    108.000
   9    2   10   C2   O3   C3    119.997
   5    4    6  Car  Nar  Car    107.997
   4    5    7  Nar  Car  Car    108.001
   4    5    9  Nar  Car   C2    125.995
   7    5    9  Car  Car   C2    126.004
   1    6    4   O2  Car  Nar    108.001
   1    6    8   O2  Car   C3    126.004
   4    6    8  Nar  Car   C3    125.995
   1    7    5   O2  Car  Car    108.000
   1    7   11   O2  Car   HC    125.997
   5    7   11  Car  Car   HC    126.002
   6    8   12  Car   C3   HC     89.996
   6    8   13  Car   C3   HC    179.974
   6    8   14  Car   C3   HC     90.001
  12    8   13   HC   C3   HC     90.000
  12    8   14   HC   C3   HC    179.974
  13    8   14   HC   C3   HC     90.003
   2    9    3   O3   C2   O2    120.005
   2    9    5   O3   C2  Car    119.992
   3    9    5   O2   C2  Car    120.004
   2   10   15   O3   C3   HC     89.999
   2   10   16   O3   C3   HC    179.974
   2   10   17   O3   C3   HC     89.995
  15   10   16   HC   C3   HC     89.997
  15   10   17   HC   C3   HC    179.974
  16   10   17   HC   C3   HC     90.009


TORSION ANGLES
   7    1    6    4      0.026
   7    1    6    8    179.974
   6    1    7    5      0.026
   6    1    7   11    179.974
  10    2    9    3      0.026
  10    2    9    5    179.974
   9    2   10   15      0.026
   9    2   10   16      0.026
   9    2   10   17    179.974
   6    4    5    7      0.026
   6    4    5    9    179.974
   5    4    6    1      0.026
   5    4    6    8    179.974
   4    5    7    1      0.026
   4    5    7   11    179.974
   9    5    7    1    179.974
   9    5    7   11      0.026
   4    5    9    2    179.974
   4    5    9    3      0.026
   7    5    9    2      0.026
   7    5    9    3    179.974
   1    6    8   12      0.026
   1    6    8   13      0.026
   1    6    8   14    179.974
   4    6    8   12    179.974
   4    6    8   13    179.974
   4    6    8   14      0.026