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

• ChemBase ID: 158261
• Molecular Formular: C10H20N2Na2O12Zn
• Molecular Mass: 471.63154
• Monoisotopic Mass: 470.01030465
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Zn+2]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Zn+2]
• InChI: InChI=1S/C10H16N2O8.2Na.4H2O.Zn/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);;;4*1H2;/q;2*+1;;;;;+2/p-4
• InChIKey: ZEVLVCFKKCNROJ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate tetrahydrate
• IUPAC Traditional name: zinc(2+) ion disodium ion(4-) edta tetrahydrate
• Synonyms: EDTA-Na2Zn; Disodium zinc ethylenediaminetetraacetate tetrahydrate; Ethylenediaminetetraacetic acid disodium zinc salt tetrahydrate; 乙二胺四乙酸锌二钠 四水合物; 依地酸 二钠锌盐 四水合物

Database IDs

• CAS Number: 176736-49-5
• MDL Number: MFCD00151728
• PubChem SID: 162252397; 24861331
• PubChem CID: 53393534

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Grade: for complexometry
• Impurities: <0.001% heavy metals (as Pb); ≤0.01% free zinc; ≤0.03% free EDTE
• Cation Traces: Fe: ≤10 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤100 mg/kg
• Loss on Drying: 14-16% loss on drying, 120 °C, 2 h
• Linear Formula: (NaOOCCH2)2NCH2CH2N(CH2COO)2Zn · 4H2O

DETAILS

Sigma Aldrich - 34553

General description
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