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

• ChemBase ID: 137757
• Molecular Formular: C10H18N2O7
• Molecular Mass: 278.25912
• Monoisotopic Mass: 278.11140093
• SMILES: C(CN(CC(=O)O)CC(=O)O)N(CCO)CC(=O)O
• Canonical SMILES: OCCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: URDCARMUOSMFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]ethyl}(2-hydroxyethyl)amino)acetic acid
• IUPAC Traditional name: hedta
• Synonyms: HEDTA; HEEDTA; N-Carboxymethyl-N′-(2-hydroxyethyl)-N,N′-ethylenediglycine; N-(2-Hydroxyethyl)ethylenediamine-N,N′,N′-triacetic acid; N-(2-羟乙基)-亚乙基二氨-三乙酸; N-(2-羟乙基)乙二胺-N,N′,N′-三乙酸

Database IDs

• CAS Number: 150-39-0
• EC Number: 205-759-3
• MDL Number: MFCD00004294
• Beilstein Number: 1804795
• PubChem SID: 24895788; 162232018; 24895818
• PubChem CID: 8773

CALCULATED PROPERTIES

• Acid pKa: 0.87727237
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -7.806957
• LogD (pH = 7.4): -11.070943
• Log P: -5.0713086
• Molar Refractivity: 62.5533 cm^3
• Polarizability: 24.669323 Å^3
• Polar Surface Area: 138.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 M NaOH: soluble0.1 g/mL, clear, colorless; 3 M NaOH: soluble0.1 M, clear, colorless
• Melting Point: 212 °C (dec.)(lit.)

Safety Information

• RTECS: MB9185000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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%; ≥98%; ≥98.0% (KT); 99%
• Ignition Residue: ≤0.1%; ≤1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter; ≤2% nitrilotriacetic acid
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cr: ≤50 mg/kg; Cu: ≤0.0005%; Cu: ≤50 mg/kg; Fe: ≤0.0005%; Fe: ≤50 mg/kg; K: ≤0.005%; K: ≤50 mg/kg; Mg: ≤0.0005%; Mg: ≤50 mg/kg; Mn: ≤50 mg/kg; Na: ≤0.5%; Na: ≤500 mg/kg; NH4+: ≤0.05%; Ni: ≤50 mg/kg; Pb: ≤0.001%; Pb: ≤50 mg/kg; Zn: ≤0.0005%; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤1%
• Product Line: BioXtra
• Linear Formula: HOCH2CH2N(CH2CO2H)CH2CH2N(CH2CO2H)2

DETAILS

Sigma Aldrich - H8126

Packaging
1 kg in poly bottle
100, 500 g in poly bottle

Sigma Aldrich - 54215

Application
Used as a metal ion buffer in an American Association of Clinical Chemistry reference method for the photometric measurement of alkaline phosphatase activity in human serum1; Titration of a mixture of Ca2+-buffering ligands with 20 mN CaCl2 yields standards with free calcium ion concentrations from 10-8 to 10-3 M2