2-[(2-{bis[carboxy(13C)methyl]amino}ethyl)[carboxy(13C)methyl]amino](1-13C)acetic acid

• ChemBase ID: 168544
• Molecular Formular: C10H16N2O8
• Molecular Mass: 296.21325935
• Monoisotopic Mass: 296.10408483
• SMILES: N(CCN(C[13C](=O)O)C[13C](=O)O)(C[13C](=O)O)C[13C](=O)O
• Canonical SMILES: O[13C](=O)CN(C[13C](=O)O)CCN(C[13C](=O)O)C[13C](=O)O
• InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/i7+1,8+1,9+1,10+1
• InChIKey: KCXVZYZYPLLWCC-HZKSPUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{bis[carboxy(^1^3C)methyl]amino}ethyl)[carboxy(^1^3C)methyl]amino](1-^1^3C)acetic acid
• IUPAC Traditional name: [(2-{bis[carboxy(^1^3C)methyl]amino}ethyl)[carboxy(^1^3C)methyl]amino](^1^3C)acetic acid
• Synonyms: Ethylene-N,N'-biscarboxymethyl-N,N’-diglycine-13C4; Ethylenedinitrilotetraacetic Acid-13C4; Sequestric Acid-13C4; Sequestrol-13C4; Titriplex-13C4; Trilon BW-13C4; Trilon BX-13C4; Versene-13C4; Ethylenediamine-N,N,N',N'-tetraacetic Acid-13C4; N,N’-1,2-Ethanediylbis[N-(carboxymethyl)glycine-13C4; Celon ATH-13C4; Cheelox-13C4; EDTA-13C4; Edathamil-13C4; Edetic Acid-13C4; Endrate-13C4

Database IDs

• CAS Number: 1215408-17-5
• PubChem SID: 162262676
• PubChem CID: 46781544

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 62.3456 cm^3
• Polarizability: 24.69443 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Base
• Apperance: Beige Solid
• Melting Point: >215°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E917747

Labelled Ethylenediaminetetraacetic Acid (E917745). EDTA is a powerful chelating agent; EDTA forms stable complexes with most metal ions. EDTA is used in treatment of lead and heavy metal poisoning of farm animals.

REFERENCES

• Heindorff, K., et al.: Mutat. Res., 115, 149 (1983)
• Grier, M.T., et al.: Ann. Pharmacother., 27, 1504 (1983)
• Krokidis, A.A., et al.: Anal. Chim. Acta, 535, 57 (1983)