sodium 2-[(carbamoylmethyl)(carboxymethyl)amino]acetate

• ChemBase ID: 133761
• Molecular Formular: C6H9N2NaO5
• Molecular Mass: 212.13583
• Monoisotopic Mass: 212.04091568
• SMILES: C(C(=O)N)N(CC(=O)O)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)O)CC(=O)N.[Na+]
• InChI: InChI=1S/C6H10N2O5.Na/c7-4(9)1-8(2-5(10)11)3-6(12)13;/h1-3H2,(H2,7,9)(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: QCGKKVWCABJQQI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(carbamoylmethyl)(carboxymethyl)amino]acetate
• IUPAC Traditional name: sodium 2-[(carbamoylmethyl)(carboxymethyl)amino]acetate
• Synonyms: ADA-Na; N-(2-Acetamido)iminodiacetic acid monosodium salt; N-(Carbamoylmethyl)iminodiacetic acid monosodium salt; ADA sodium salt; ADA 单钠盐; N-(2-乙酰胺基)-亚氨基二乙酸 单钠盐; N-(氨基甲酰甲基)亚氨基二乙酸 单钠盐; 乙酰氨基亚胺乙酸 钠盐

Database IDs

• CAS Number: 7415-22-7
• MDL Number: MFCD00065483
• PubChem SID: 24890603; 162228038
• PubChem CID: 23679048

CALCULATED PROPERTIES

• Acid pKa: 2.308566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.135132
• LogD (pH = 7.4): -8.659291
• Log P: -3.8947408
• Molar Refractivity: 50.9012 cm^3
• Polarizability: 15.736171 Å^3
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.5 M NaOH: soluble0.5 g/mL, clear, colorless
• pKa: 6.6 (Free acid); 6.6 (Free acid) (25°C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (titration); ≥99.0% (T)
• Impurities: ≤1% water
• Cation Traces: Pb: <5 ppm
• Loss on Drying: <2% loss on drying
• pH Range: 6.0 - 7.2
• Useful pH Range: 6.0 - 7.2
• Linear Formula: H2NCOCH2N(CH2CO2H)CH2CO2Na

DETAILS

Sigma Aldrich - 00311

Other Notes
Suitable buffer salt for the immobilized pH gradient separation of proteins1