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

• ChemBase ID: 111917
• Molecular Formular: C10H13K3N2O8
• Molecular Mass: 406.51372
• Monoisotopic Mass: 405.95831043
• SMILES: [K+].[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+].[K+]
• InChI: InChI=1S/C10H16N2O8.3K/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;3*+1/p-3
• InChIKey: FYZXEMANQYHCFX-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate
• IUPAC Traditional name: tripotassium ion 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate; tripotassium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate
• Synonyms: EDTA, TRIPOTASSIUM SALT, 50% AQUEOUS SOLUTION; EDTA tripotassium salt; Ethylenediaminetetraacetic acid tripotassium salt; EDTA tripotassium salt dihydrate; Ethylenediaminetetraacetic acid tripotassium salt dihydrate; 乙二胺四乙酸三钾盐; 乙二胺四乙酸三钾盐二水合物

Database IDs

• CAS Number: 17572-97-3; 65501-24-8
• EC Number: 241-543-5
• MDL Number: MFCD00149672; MFCD00013304
• Beilstein Number: 6762497
• PubChem SID: 162097141
• PubChem CID: 62717

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 94.8569 cm^3
• Polarizability: 24.339533 Å^3
• Polar Surface Area: 164.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: ca 182°C dec.
• Density: 1.31 g/ml

Safety Information

• RTECS: MC0372000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%