dilithium(1+) ion 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate hydrate

• ChemBase ID: 158058
• Molecular Formular: C10H16Li2N2O9
• Molecular Mass: 322.12404
• Monoisotopic Mass: 322.1175892
• SMILES: [Li+].[Li+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.O
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Li+].[Li+].O
• InChI: InChI=1S/C10H16N2O8.2Li.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: KRGLZFVNTDZMFB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate hydrate
• IUPAC Traditional name: dilithium(1+) ion 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate hydrate
• Synonyms: Dilithium ethylenediaminetetraacetate hydrate; Ethylenediaminetetraacetic acid dilithium salt hydrate; 乙二胺四乙酸二锂盐 水合物; 乙二胺四乙酸 二锂盐 水合物

Database IDs

• CAS Number: 14531-56-7
• EC Number: 238-557-9
• MDL Number: MFCD00150462
• PubChem SID: 162252194; 24845524
• PubChem CID: 71312624

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 84.0198 cm^3
• Polarizability: 24.457794 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (KT)
• Linear Formula: (HOOCCH2)2NCH2CH2N(CH2COOLi)2 · aq