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

• ChemBase ID: 302257
• Molecular Formular: C10H14K2N2O8
• Molecular Mass: 368.42336
• Monoisotopic Mass: 368.00242878
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.[K+].[K+]
• 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-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• IUPAC Traditional name: dipotassium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• Synonyms: EDTA dipotassium salt dihydrate; Ethylenediaminetetraacetic acid dipotassium salt dihydrate; 乙二胺四乙酸二钾盐水合物

Database IDs

• CAS Number: 25102-12-9
• EC Number: 217-895-0
• MDL Number: MFCD00150036
• Merck Index: 143517

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

Physical Property

• Melting Point: ca 272°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%