2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid diamine

• ChemBase ID: 156799
• Molecular Formular: C10H22N4O8
• Molecular Mass: 326.30368
• Monoisotopic Mass: 326.14376368
• SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.N.N
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.N.N
• InChI: InChI=1S/C10H16N2O8.2H3N/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);2*1H3
• InChIKey: KYQODXQIAJFKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid diamine
• IUPAC Traditional name: edta diamine
• Synonyms: Diammonium ethylenediaminetetraacetate; Ethylenediaminetetraacetic acid diammonium salt; 乙二胺四乙酸二铵; 乙二胺四乙酸 二铵盐

Database IDs

• CAS Number: 20824-56-0
• EC Number: 244-063-4
• MDL Number: MFCD00036454
• Beilstein Number: 7785165
• PubChem SID: 24845523; 162250936
• PubChem CID: 13847684

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 62.3456 cm^3
• Polarizability: 24.69443 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless
• Absorption Wavelength: λ: 260 nm Amax: 0.135; λ: 280 nm Amax: 0.022
• pH: 4.0-5.0 (25 °C, 0.1 M in H2O); 4.0-5.0 (25 °C, 50 mg/mL in H2O)

Safety Information

• RTECS: MC0366000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (KT); ≥99.5% (KT)
• Grade: for complexometry
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; 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; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Loss on Drying: ≤0.5% loss on drying, 110 °C
• λ: 0.1 M in H2O
• Product Line: BioUltra
• Linear Formula: (NH4OOCCH2)2NCH2CH2N(CH2COOH)2

DETAILS

Sigma Aldrich - 03640

General description
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