dipotassium 2-[(carboxylatomethyl)[2-(4,8-dioxo-1,3-dioxa-6-aza-2-magnesacyclooctan-6-yl)ethyl]amino]acetate

• ChemBase ID: 156329
• Molecular Formular: C10H12K2MgN2O8
• Molecular Mass: 390.71248
• Monoisotopic Mass: 389.97182041
• SMILES: C1C(=O)O[Mg]OC(=O)CN1CCN(CC(=O)[O-])CC(=O)[O-].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN1CC(=O)O[Mg]OC(=O)C1.[K+].[K+]
• InChI: InChI=1S/C10H16N2O8.2K.Mg/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);;;/q;2*+1;+2/p-4
• InChIKey: MUEOBEUHFKBRJH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 2-[(carboxylatomethyl)[2-(4,8-dioxo-1,3-dioxa-6-aza-2-magnesacyclooctan-6-yl)ethyl]amino]acetate
• IUPAC Traditional name: dipotassium 2-[(carboxylatomethyl)[2-(4,8-dioxo-1,3-dioxa-6-aza-2-magnesacyclooctan-6-yl)ethyl]amino]acetate
• Synonyms: Dipotassium-magnesium ethylenediaminetetraacetate monohydrate; Ethylenediaminetetraacetic acid dipotassium magnesium salt monohydrate; EDTA-K2Mg; Ethylenediaminetetraacetic acid dipotassium magnesium salt; 乙二胺四乙酸二钾镁 一水合物; 乙二胺四乙酸 二钾镁盐 一水合物; 依地酸 二钾镁盐

Database IDs

• CAS Number: 15708-48-2
• EC Number: 239-803-8
• MDL Number: MFCD00054450
• PubChem SID: 24860139; 162250467
• PubChem CID: 71312296

CALCULATED PROPERTIES

• Acid pKa: 2.175174
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -7.571568
• LogD (pH = 7.4): -8.94279
• Log P: -5.339096
• Molar Refractivity: 82.1646 cm^3
• Polarizability: 26.309612 Å^3
• Polar Surface Area: 139.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pH: 8.5-9.5 (20 °C, 0.1 M)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; ≥99.0% (AAS)
• Grade: for complexometry
• Impurities: ≤0.001% heavy metals (as Pb)
• Cation Traces: Ca: ≤500 mg/kg; Fe: ≤10 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤100 mg/kg
• Linear Formula: (KOOCCH2)2NCH2CH2N(CH2COO)2Mg · H2O
• Empirical Formula (Hill Notation): C10H12K2MgN2O8 · 2H2O

DETAILS

Sigma Aldrich - 33350

General description
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