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

• ChemBase ID: 78429
• Molecular Formular: C6H13ClN2O5
• Molecular Mass: 228.63082
• Monoisotopic Mass: 228.05129921
• SMILES: Cl.NOCCN(CC(=O)O)CC(=O)O
• Canonical SMILES: NOCCN(CC(=O)O)CC(=O)O.Cl
• InChI: InChI=1S/C6H12N2O5.ClH/c7-13-2-1-8(3-5(9)10)4-6(11)12;/h1-4,7H2,(H,9,10)(H,11,12);1H
• InChIKey: QPYPPNFXLRTJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(aminooxy)ethyl](carboxymethyl)amino}acetic acid hydrochloride
• IUPAC Traditional name: {[2-(aminooxy)ethyl](carboxymethyl)amino}acetic acid hydrochloride
• Synonyms: N-[2-(Aminooxy)ethyl]-N-(carboxymethyl)glycine Monohydrochloride; 2-Aminooxyethyliminodiacetic acid hydrochloride

Database IDs

• CAS Number: 156491-84-8
• MDL Number: MFCD01320366
• PubChem SID: 162043196
• PubChem CID: 46780319

CALCULATED PROPERTIES

• Acid pKa: 2.4045184
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.985828
• LogD (pH = 7.4): -7.650838
• Log P: -4.4609184
• Molar Refractivity: 42.5193 cm^3
• Polarizability: 16.790545 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Yellow Solid

DETAILS

Apollo Scientific Ltd - OR1860T

A bifunctional chelating agent that reacts with the carbonyl group of biomolecules.

Toronto Research Chemicals - A618600

A bifunctional chelating agent with a hydroxylamino group that can bind with the carbonyl group of biomolecules.

REFERENCES

• Yoda, R., et al.: Chem. Pharm. Bull., 42(3)
• 686 (1994)