calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate hydrate

• ChemBase ID: 149364
• Molecular Formular: C10H14CaN2Na2O9
• Molecular Mass: 392.2837
• Monoisotopic Mass: 392.01205958
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]
• InChI: InChI=1S/C10H16N2O8.Ca.2Na.H2O/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);;;;1H2/q;+2;2*+1;/p-4
• InChIKey: JHECKPXUCKQCSH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate hydrate
• IUPAC Traditional name: calcium disodium ion(4-) edta hydrate
• Synonyms: Ethylenediaminetetraacetic acid calcium disodium salt hydrate; Calcium disodium ethylenediaminetetraacetate hydrate; 乙二胺四乙酸 钙二钠盐 水合物; 乙二胺四乙酸二钠钙 水合物

Database IDs

• CAS Number: 23411-34-9; 304695-78-1
• EC Number: 200-529-9
• MDL Number: MFCD00149453
• PubChem SID: 24844909; 24860768; 162243531
• PubChem CID: 6096880

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 105.694 cm^3
• Polarizability: 24.221308 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EV7700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (calc. based on dry substance, KT); 98%
• Linear Formula: Ca(O2CCH2)2NCH2CH2N(CH2CO2Na)2·xH2O; Ca(OOCCH2)2NCH2CH2N(CH2COONa)2 · aq

DETAILS

Sigma Aldrich - 340073

Packaging
100, 500 g in poly bottle
5 g in glass bottle