dipotassium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate

• ChemBase ID: 107476
• Molecular Formular: C10H14K2N2O8
• Molecular Mass: 368.42336
• Monoisotopic Mass: 368.00242878
• SMILES: [K+].[K+].OC(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C10H16N2O8.2K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2
• InChIKey: QLBHNVFOQLIYTH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
• IUPAC Traditional name: dipotassium ion 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
• Synonyms: EDTA, DIPOTASSIUM SALT DIHYDRATE

Database IDs

• CAS Number: 2001-94-7
• EC Number: 217-895-0
• PubChem SID: 162093459
• PubChem CID: 16156

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 84.0198 cm^3
• Polarizability: 24.457794 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AH4310000

DETAILS

MP Biomedicals - 05203867

MP Biomedicals Rare Chemical collection