2,2',2'',2'''-{[(2S)-3-(4-Isothiocyanatophenyl)-1,2-Propanediyl]Dinitrilo}Tetraacetic Acid

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Properties Simple | Detailed

Formula C18H21N3O8S
IUPAC Name 2-[[(2s)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
Molecular Mass 439.440 g·mol−1
Heat of Formation -1236.5 ± 16.7 kJ·mol−1
Dipole Moment 7.97 ± 1.08 D
Volume 516.99 Å 3
Surface Area 402.68 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(1s)-1-[(bis(carboxymethyl)amino)methyl]-2-(4-isothiocyanatophenyl)ethyl]-(carboxymethyl)amino]acetic acid
  • 2-[[(2s)-1-(bis(carboxymethyl)amino)-3-(4-isothiocyanatophenyl)propan-2-yl]-(carboxymethyl)amino]acetic acid
  • 2-[[(2s)-1-(bis(carboxymethyl)amino)-3-(4-isothiocyanatophenyl)propan-2-yl]-(carboxymethyl)amino]ethanoic acid
  • 4-(2,3-bis(bis(carboxymethylamino))propyl)phenyl isothiocyanate
  • benzylisothiocyanato-edta
  • bitc-edta
  • glycine, n,n'-(1-((4-isothiocyanatophenyl)methyl)-1,2-ethanediyl)bis(n-(carboxymethyl)-, (s)-
CAS Number(s)
  • 94344-71-5
InChIKey VHMWJVAFPCGUTJ-AWEZNQCLSA-N
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