Sign In Join Free

Products Information

(S)-3-Amino-4-(4-chlorophenyl)butyric acid hydrochloride
(S)-3-Amino-4-(4-chlorophenyl)butyric acid hydrochloride ID: API-24140
CAS:270596-41-3
Supplier:APIchem

Get a quote


SMILES:C(=O)(C[C@H](Cc1ccc(cc1)Cl)N)O.Cl	ChemMol.com
FORMULA: C10H13Cl2NO2
MASS: 250.1217
EXACT MASS: 249.0323340
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    4.0294     2.6379     1.5230     0.0000 
   O   5    1.5230     2.6379     3.0460     4.5689     0.0000 
   O   6    1.5230     2.6379     4.0295     5.2758     2.6379     0.0000 
   C   7    5.2758     4.0295     2.6379     1.5230     5.4912     6.6386 
   C   8    6.6385     5.2758     4.0294     2.6379     6.9792     7.9137 
   C   9    7.9137     6.6386     5.2758     4.0295     8.0589     9.2641 
   C  10    8.0589     6.9793     5.4912     4.5690     7.9137     9.5111 
   C  11    6.9792     6.0920     4.5689     4.0295     6.6385     8.4797 
   C  12    5.4912     4.5690     3.0460     2.6379     5.2758     6.9793 
  Cl  13    9.5111     8.4798     6.9793     6.0921     9.2641    10.9826 
   N  14    3.0460     2.6379     1.5230     2.6379     2.6379     4.5690 
  Cl  15    4.4309     5.8844     7.0442     8.4600     4.4309     3.4055 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   C  10    3.0460     2.6379     1.5230     0.0000 
   C  11    2.6379     3.0460     2.6379     1.5230     0.0000 
   C  12    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
  Cl  13    4.5690     4.0295     2.6379     1.5230     2.6380     4.0295 
   N  14    3.0460     4.5689     5.4912     5.2758     4.0294     2.6379 
  Cl  15    9.6708    11.0650    12.3023    12.3023    11.0650     9.6708 

             Cl  13      N  14     Cl  15
              ---------------------------------
  Cl  13    0.0000 
   N  14    6.6386     0.0000 
  Cl  15   13.6827     7.0442     0.0000 



ATOMIC CHARGES
   C   1    0.3663446262
   C   2    0.1333220311
   C   3    0.1074067368
   C   4    0.0459207970
   O   5   -0.2456006222
   O   6   -0.2456006222
   C   7   -0.0206674869
   C   8   -0.0033549893
   C   9    0.0110721004
   C  10    0.0576517717
   C  11    0.0110721004
   C  12   -0.0033549893
  Cl  13   -0.0822447092
   N  14   -0.1319667445
  Cl  15    0.0000000000


BOND ANGLES
   2    1    5   C3  Cac O.co2    120.001
   2    1    6   C3  Cac O.co2    120.000
   5    1    6 O.co2  Cac O.co2    119.999
   1    2    3  Cac   C3   C3    120.000
   2    3    4   C3   C3   C3    120.000
   2    3   14   C3   C3   N3    119.999
   4    3   14   C3   C3   N3    120.001
   3    4    7   C3   C3  Car    120.000
   8    7   12  Car  Car  Car    120.001
   4    7    8   C3  Car  Car    120.000
   4    7   12   C3  Car  Car    119.999
   7    8    9  Car  Car  Car    120.000
   8    9   10  Car  Car  Car    119.999
   9   10   11  Car  Car  Car    119.999
   9   10   13  Car  Car   Cl    119.999
  11   10   13  Car  Car   Cl    120.002
  10   11   12  Car  Car  Car    120.000
   7   12   11  Car  Car  Car    120.001


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


CHIRAL ATOMS
   3    4    7   12      0.026