disodium 2-[(carboxylatomethyl)(methyl)amino]acetate

• ChemBase ID: 142619
• Molecular Formular: C5H7NNa2O4
• Molecular Mass: 191.09292
• Monoisotopic Mass: 191.01704627
• SMILES: CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C5H9NO4.2Na/c1-6(2-4(7)8)3-5(9)10;;/h2-3H2,1H3,(H,7,8)(H,9,10);;/q;2*+1/p-2
• InChIKey: ZUCSYDIQCDIPLJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(carboxylatomethyl)(methyl)amino]acetate
• IUPAC Traditional name: disodium 2-[(carboxylatomethyl)(methyl)amino]acetate
• Synonyms: N-Methyliminodiacetic acid disodium salt; N-甲基亚氨二乙酸 二钠盐

Database IDs

• MDL Number: MFCD12546042
• PubChem SID: 162236845
• PubChem CID: 18425083

CALCULATED PROPERTIES

• Acid pKa: 2.343162
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.7701545
• LogD (pH = 7.4): -7.0692096
• Log P: -3.6865225
• Molar Refractivity: 53.8315 cm^3
• Polarizability: 12.454562 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C5H7NNa2O4

DETAILS

Sigma Aldrich - 705012

Packaging
1, 5 g in glass bottle