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

• ChemBase ID: 149229
• Molecular Formular: C10H14MgN2Na2O9
• Molecular Mass: 376.5107
• Monoisotopic Mass: 376.0345103
• SMILES: C1C(=O)O[Mg]OC(=O)CN1CCN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN1CC(=O)O[Mg]OC(=O)C1.O.[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.Mg.2Na.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;2*+1;/p-4
• InChIKey: IFRDBGYJSLDMHQ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(carboxylatomethyl)[2-(4,8-dioxo-1,3-dioxa-6-aza-2-magnesacyclooctan-6-yl)ethyl]amino]acetate hydrate
• IUPAC Traditional name: disodium 2-[(carboxylatomethyl)[2-(4,8-dioxo-1,3-dioxa-6-aza-2-magnesacyclooctan-6-yl)ethyl]amino]acetate hydrate
• Synonyms: Ethylenediaminetetraacetic acid disodium magnesium salt tetrahydrate; Ethylenediaminetetraacetic acid disodium magnesium salt; Magnesium disodium ethylenediaminetetraacetate hydrate; Ethylenediaminetetraacetic acid disodium magnesium salt hydrate; EDTA 二钠镁盐; 乙二胺四乙酸 二钠镁盐 四水合物; 乙二胺四乙酸 二钠镁盐; 乙二胺四乙酸镁二钠盐 水合物; 乙二胺四乙酸 二钠镁盐 水合物

Database IDs

• CAS Number: 29932-54-5; 14402-88-1
• EC Number: 238-372-3
• MDL Number: MFCD03613601
• PubChem SID: 24845538; 24859101; 162243397
• PubChem CID: 16211049

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

Safety Information

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

Product Information

• Purity: ≥98.5%; ≥98.5% (KT); ≥99.0%; 99%
• Grade: for complexometry; SAJ special grade
• Linear Formula: (NaOOCCH2)2NCH2CH2N(CH2COO)2Mg · 4H2O; (NaOOCCH2)2NCH2CH2N(CH2COO)2Mg · xH2O

DETAILS

Sigma Aldrich - 317810

Packaging
50, 250 g in poly bottle

Sigma Aldrich - 03670

General description
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