N-[4-(4-Amino-3-Chlorobenzyl)-2-Chlorophenyl]-β-D-Glucopyranuronosylamine

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Formula C19H20Cl2N2O6
IUPAC Name (2s,3s,4s,5r,6r)-6-[4-[(4-amino-3-chloro-phenyl)methyl]-2-chloro-anilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 443.278 g·mol−1
Heat of Formation -1001.4 ± 16.7 kJ·mol−1
Dipole Moment 5.84 ± 1.08 D
Volume 475.29 Å 3
Surface Area 412.83 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[[4-(4-amino-3-chloro-benzyl)-2-chloro-phenyl]amino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[4-[(4-amino-3-chloro-phenyl)methyl]-2-chloro-phenyl]amino]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[4-[(4-amino-3-chloro-phenyl)methyl]-2-chloro-phenyl]amino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[4-[(4-amino-3-chlorophenyl)methyl]-2-chlorophenyl]amino]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[4-[(4-amino-3-chlorophenyl)methyl]-2-chlorophenyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 4,4'-methylenebis(2-chloroaniline)-n-glucuronide
  • beta-d-glucopyranuronic acid, 1-((4-((4-amino-3-chlorophenyl)methyl)-2-chlorophenyl)amino)-1-deoxy-
  • mboca-glucuronide
CAS Number(s)
  • 102411-06-3
InChIKey WAHSIPRGCUJVRE-IECFSIQFSA-N
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