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

• ChemBase ID: 103645
• Molecular Formular: C10H18N2Na2O10
• Molecular Mass: 372.23686
• Monoisotopic Mass: 372.07568335
• SMILES: O.O.[Na+].[Na+].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.O.O.[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
• InChIKey: OVBJJZOQPCKUOR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate dihydrate
• IUPAC Traditional name: dipotassium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino)acetate dihydrate
• Synonyms: Disodium ethylenediaminetetraacetate dihydrate; Edathamil; Edetate disodium salt dihydrate; EDTA disodium salt; Sequestrene Na2; ETHYLENEDIAMINETETRAACETIC ACID, ACS

Database IDs

• CAS Number: 6381-92-6
• EC Number: 205-358-3
• PubChem SID: 162091374
• PubChem CID: 44120005

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: 248 °C with decomposition
• Flash Point: > 100 °C (closed cup and DIN 51758)
• Auto Ignition Point: > 200 °C (DIN 51794)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AH4025000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:36/37/38-58
• Safety Statements: S:20-25-26-29-29-37/39-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: 99.9-101.0%
• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02152522

ACS Reagent Grade
Purity: 99.9 to 101.0%
Disodium Salt
Dihydrate