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

• ChemBase ID: 103367
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: OC(=O)CNCCNCC(=O)O
• Canonical SMILES: OC(=O)CNCCNCC(=O)O
• InChI: InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
• InChIKey: IFQUWYZCAGRUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(carboxymethyl)amino]ethyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(carboxymethyl)amino]ethyl}amino)acetic acid
• Synonyms: N,N′-Ethylenediglycine; Ethylenediamine-N,N′-diacetic acid; EDDA; N,N'-Ethylenediglycine; ETHYLENEDIAMINE-N,N'-DIACETIC ACID; N,N′-乙烯二甘氨酸; 乙二胺-N,N′-二乙酸

Database IDs

• CAS Number: 5657-17-0
• EC Number: 227-105-6
• MDL Number: MFCD00004281
• Beilstein Number: 1778355
• PubChem SID: 162090589; 24849722; 24845511
• PubChem CID: 61975

CALCULATED PROPERTIES

• Acid pKa: 1.357033
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.3798394
• LogD (pH = 7.4): -6.866511
• Log P: -6.3710794
• Molar Refractivity: 39.587 cm^3
• Polarizability: 16.018621 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-225 °C (dec.); 224 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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%; ≥98.0% (T)
• Grade: purum
• Ignition Residue: ≤0.2%
• Linear Formula: HOOCCH2NHCH2CH2NHCH2COOH

DETAILS

MP Biomedicals - 02151519

White crystalline powder
Readily soluble in water
Acts as a chelating agent.

Sigma Aldrich - 158186

Application
Chelating agent
Packaging
1, 5 g in glass bottle

REFERENCES

• Thompson, L.C., J. Inorg. Nucl. Chem., 24: 1083 (1962).