3-[(2-aminoethyl)(2-carboxyethyl)amino]propanoic acid dihydrochloride

• ChemBase ID: 103368
• Molecular Formular: C8H18Cl2N2O4
• Molecular Mass: 277.14552
• Monoisotopic Mass: 276.06436243
• SMILES: Cl.Cl.NCCN(CCC(=O)O)CCC(=O)O
• Canonical SMILES: NCCN(CCC(=O)O)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H16N2O4.2ClH/c9-3-6-10(4-1-7(11)12)5-2-8(13)14;;/h1-6,9H2,(H,11,12)(H,13,14);2*1H
• InChIKey: VRPSJXQNJSWBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)(2-carboxyethyl)amino]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[(2-aminoethyl)(2-carboxyethyl)amino]propanoic acid dihydrochloride
• Synonyms: EDDP; ETHYLENEDIAMINE-N,N'-DIPROPIONIC ACID DIHYDROCHLORIDE

Database IDs

• CAS Number: 32705-91-2
• PubChem SID: 162091298
• PubChem CID: 23167627

CALCULATED PROPERTIES

• Acid pKa: 3.1001391
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.0159793
• LogD (pH = 7.4): -6.420404
• Log P: -6.0255156
• Molar Refractivity: 49.5059 cm^3
• Polarizability: 19.650055 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02151522

Purity: >98%
White crystalline powder
Chelating agent.
Water soluble

REFERENCES

• Coutny, R.C., et al., J. Am. Chem. Soc., 75: 4814 (1953).