trisodium 2-[bis(carboxylatomethyl)amino]acetate hydrate

• ChemBase ID: 138311
• Molecular Formular: C6H8NNa3O7
• Molecular Mass: 275.09953
• Monoisotopic Mass: 274.99938444
• SMILES: C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H9NO6.3Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;1H2/q;3*+1;/p-3
• InChIKey: HERBOKBJKVUALN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-[bis(carboxylatomethyl)amino]acetate hydrate
• IUPAC Traditional name: trisodium hydrate nitrilotriacetate
• Synonyms: Sodium nitrilotriacetate tribasic monohydrate; Nitrilotriacetic acid trisodium salt monohydrate; 次氮基三乙酸三钠盐 一水合物; 次氮基三乙酸 三钠盐 一水合物

Database IDs

• CAS Number: 18662-53-8
• EC Number: 225-768-6
• MDL Number: MFCD00150789
• PubChem SID: 24846729; 24886423; 162232567
• PubChem CID: 29194

CALCULATED PROPERTIES

• Acid pKa: 1.7801441
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -7.1725616
• LogD (pH = 7.4): -11.23058
• Log P: -2.0884216
• Molar Refractivity: 70.7532 cm^3
• Polarizability: 14.891299 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: AJ1070000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H351
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (KT); ≥99%
• Linear Formula: N(CH2COONa)3 · H2O

DETAILS

Sigma Aldrich - 106305

Packaging
25, 500 g in poly bottle

Sigma Aldrich - 72565

Packaging
1 kg in poly bottle
250 g in poly bottle