CAS 105394-74-9

Isothiocyanobenzyl EDTA

Description:

Isothiocyanobenzyl EDTA, with the CAS number 105394-74-9, is a chemical compound that combines the properties of isothiocyanates and ethylenediaminetetraacetic acid (EDTA). This compound features a benzyl group attached to an isothiocyanate functional group, which contributes to its reactivity and potential biological activity. The presence of the EDTA moiety allows it to chelate metal ions, making it useful in various applications, including analytical chemistry and biochemistry, particularly in studies involving metal ion interactions. Isothiocyanobenzyl EDTA may exhibit properties such as solubility in polar solvents and stability under certain conditions, although specific solubility and stability characteristics can vary based on environmental factors. Its unique structure may also impart potential applications in medicinal chemistry, particularly in drug design and development, where metal ion coordination plays a crucial role. As with many chemical substances, handling precautions should be observed due to potential toxicity or reactivity, emphasizing the importance of safety in laboratory settings.

Formula: C₁₈H₂₁N₃O₈S

InChI: InChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)6-14(21(9-17(26)27)10-18(28)29)5-12-1-3-13(4-2-12)19-11-30/h1-4,14H,5-10H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)

InChI key: InChIKey=VHMWJVAFPCGUTJ-UHFFFAOYSA-N

SMILES: C(N(CC(O)=O)CC(O)=O)(CC1=CC=C(N=C=S)C=C1)CN(CC(O)=O)CC(O)=O

Synonyms:

• Isothiocyanobenzyl EDTA
• 1-(4-Isothiocyanobenzylethylenediamine)-N,N,N′,N′-tetraacetic acid
• 1B4M-EDTA
• N,N′-[1-[(4-Isothiocyanatophenyl)methyl]-1,2-ethanediyl]bis[N-(carboxymethyl)glycine]
• Glycine, N,N′-[1-[(4-isothiocyanatophenyl)methyl]-1,2-ethanediyl]bis[N-(carboxymethyl)-