magnesium(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate dihydrate

• ChemBase ID: 302258
• Molecular Formular: C10H16MgN2Na2O10
• Molecular Mass: 394.52598
• Monoisotopic Mass: 394.04507498
• SMILES: O.O.C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Mg+2]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].O.O.[Na+].[Na+].[Mg+2]
• InChI: InChI=1S/C10H16N2O8.Mg.2Na.2H2O/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);;;;2*1H2/q;+2;2*+1;;/p-4
• InChIKey: OCQXINKQIATWAO-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate dihydrate
• IUPAC Traditional name: magnesium(2+) ion disodium ion(4-) edta dihydrate
• Synonyms: EDTA disodium magnesium salt hydrate; Ethylenediaminetetraacetic acid disodium magnesium salt hydrate; 乙二胺四乙酸镁二钠盐四水合物

Database IDs

• CAS Number: 14402-88-1
• EC Number: 238-372-3
• MDL Number: MFCD00078217

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 105.694 cm^3
• Polarizability: 24.221308 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 是