sodium 2-[bis(2-hydroxyethyl)amino]acetate

• ChemBase ID: 136933
• Molecular Formular: C6H12NNaO4
• Molecular Mass: 185.15355
• Monoisotopic Mass: 185.06640215
• SMILES: C(CO)N(CCO)CC(=O)[O-].[Na+]
• Canonical SMILES: OCCN(CC(=O)[O-])CCO.[Na+]
• InChI: InChI=1S/C6H13NO4.Na/c8-3-1-7(2-4-9)5-6(10)11;/h8-9H,1-5H2,(H,10,11);/q;+1/p-1
• InChIKey: MFBDBXAVPLFMNJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[bis(2-hydroxyethyl)amino]acetate
• IUPAC Traditional name: sodium 2-[bis(2-hydroxyethyl)amino]acetate
• Synonyms: N,N-Bis(2-hydroxyethyl)glycine sodium salt; Bicine sodium salt; N,N-双(2-羟乙基)甘氨酸 钠盐; N,N-二羟乙基甘氨酸 钠盐

Database IDs

• CAS Number: 139-41-3
• MDL Number: MFCD00065943
• PubChem SID: 24865718; 162231200
• PubChem CID: 23690434

CALCULATED PROPERTIES

• Acid pKa: 3.0065813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.369984
• LogD (pH = 7.4): -4.5250278
• Log P: -4.3707895
• Molar Refractivity: 49.4944 cm^3
• Polarizability: 15.074182 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.2 g/mL at 25 °C
• Refractive Index: n20/D 1.413

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 35-48/22-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335-H373-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3

Product Information

• Concentration: 40 wt. % in H2O
• Impurities: ≤10% diethanolamine, sodium carbonate, sodium hydroxide and ammonium(total)
• Linear Formula: (HOCH2CH2)2NCH2CO2Na

DETAILS

Sigma Aldrich - 410977

Packaging
500 mL in glass bottle