2-[2-(Bis(Carboxymethyl)Amino)Ethyl-[(2S)-2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl]Amino]Acetic Acid
[CAS# 102650-30-6]

Identification

• Name: 2-[2-(Bis(Carboxymethyl)Amino)Ethyl-[(2S)-2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl]Amino]Acetic Acid
• Synonyms: 2-[2-(Bis(Carboxymethyl)Amino)Ethyl-[(2S)-2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl]Amino]Ethanoic Acid; 1-(4-Isothiocyanatobenzyl)Diethylenetriaminepentaacetic Acid; Glycine, N-(2-((2-(Bis(Carboxymethyl)Amino)Ethyl)(Carboxymethyl)Amino)-1-((4-Isothiocyanatophenyl)Methyl)Ethyl)-N-(Carboxymethyl)-, (S)-
• Molecular Formula: C₂₂H₂₈N₄O₁₀S
• Molecular Weight: 540.54
• CAS Registry Number: 102650-30-6
• SMILES: [C@H](CC1=CC=C(C=C1)N=C=S)(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(=O)O)CC(O)=O
• InChI: 1S/C22H28N4O10S/c27-18(28)9-24(5-6-25(10-19(29)30)11-20(31)32)8-17(26(12-21(33)34)13-22(35)36)7-15-1-3-16(4-2-15)23-14-37/h1-4,17H,5-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t17-/m0/s1
• InChIKey: VAOYPHGXHKUTHC-KRWDZBQOSA-N

Properties

• Density: 1.437g/cm³ (Cal.)
• Boiling point: 858.791°C at 760 mmHg (Cal.)
• Flash point: 473.18°C (Cal.)