disodium 2-[(carboxylatomethyl)amino]acetate

• ChemBase ID: 110571
• Molecular Formular: C4H5NNa2O4
• Molecular Mass: 177.06634
• Monoisotopic Mass: 177.00139621
• SMILES: [Na+].[Na+].[O-]C(=O)CNCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CNCC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C4H7NO4.2Na/c6-3(7)1-5-2-4(8)9;;/h5H,1-2H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
• InChIKey: HAXVIVNBOQIMTE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: dipotassium 2-[(carboxylatomethyl)amino]acetate
• Synonyms: IMINODIACETIC ACID DISODIUM SALT

Database IDs

• CAS Number: 928-72-3
• PubChem SID: 162096155
• PubChem CID: 13575

CALCULATED PROPERTIES

• Acid pKa: 2.1223156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.254279
• LogD (pH = 7.4): -7.205595
• Log P: -4.0680466
• Molar Refractivity: 48.5368 cm^3
• Polarizability: 10.658736 Å^3
• Polar Surface Area: 92.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215569

MP Biomedicals Rare Chemical collection