tetrasodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate tetrahydrate

• ChemBase ID: 158596
• Molecular Formular: C20H36N4Na4O20
• Molecular Mass: 744.47372
• Monoisotopic Mass: 744.1513667
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C10H16N2O8.4Na.4H2O/c2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;/h2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;4*1H2/q;;4*+1;;;;/p-4
• InChIKey: FRZUTFDDWKMHHN-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate tetrahydrate
• IUPAC Traditional name: tetrasodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate tetrahydrate
• Synonyms: EDTA-Na2; Disodium ethylenediaminetetraacetate dihydrate; EDTA disodium salt; Edathamil; Edetate disodium salt dihydrate; Sequestrene Na2; Ethylenediaminetetraacetic acid disodium salt dihydrate; EDTA 二钠盐; 乙二胺四乙酸二钠 二水合物; 依地酸; 依地酸二钠; 依地酸盐 二钠盐 二水合物; 乙二胺四乙酸 二钠盐 二水合物

Database IDs

• CAS Number: 6381-92-6
• EC Number: 205-358-3
• Beilstein Number: 3900609
• PubChem SID: 24845546; 162252732
• PubChem CID: 71312661

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: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 248 °C (dec.)(lit.)
• Flash Point: >100 °C; >212 °F
• pH: 4-6 (25 °C, 50 mg/mL in H2O)

Safety Information

• RTECS: AH4410000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (KT)
• Grade: ACS reagent; for complexometry
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C10H14N2Na2O8 · 2H2O

DETAILS

Sigma Aldrich - 03680

Application
Chelator of divalent cations. Inhibits enzymes, such as metalloproteases, that require divalent cations for activity.