2-[(carboxymethyl)(2-hydroxyethyl)amino]acetic acid

• ChemBase ID: 103311
• Molecular Formular: C6H11NO5
• Molecular Mass: 177.15524
• Monoisotopic Mass: 177.06372246
• SMILES: OCCN(CC(=O)O)CC(=O)O
• Canonical SMILES: OCCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
• InChIKey: JYXGIOKAKDAARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)(2-hydroxyethyl)amino]acetic acid
• IUPAC Traditional name: heida
• Synonyms: N-(2-Hydroxyethyl)iminodiacetic acid; Ethanol diglycine; HIDA; N-(2-HYDROXYETHYL)IMINO-DIACETIC ACID; (2-HYDROXYETHYLIMINO)DIACETIC ACID; 2,2'-((2-Hydroxyethyl)azanediyl)diacetic acid; N-(羧甲基)-N-(2-羟乙基)甘氨酸; N-羟乙基亚胺二乙酸

Database IDs

• CAS Number: 93-62-9
• EC Number: 202-263-9
• MDL Number: MFCD00004293
• Beilstein Number: 1780628
• PubChem SID: 162091343; 24878686; 24895632; 24878685
• PubChem CID: 7152

CALCULATED PROPERTIES

• Acid pKa: 2.396342
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.3338237
• LogD (pH = 7.4): -7.809719
• Log P: -4.26717
• Molar Refractivity: 38.4496 cm^3
• Polarizability: 15.205252 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble50 mg/mL, clear
• Melting Point: 178 °C(lit.)

Safety Information

• RTECS: AI1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); ≥95% (titration); ≥98.0% (T); 95%; 95+%
• Linear Formula: HOCH2CH2N(CH2COOH)2

DETAILS

MP Biomedicals - 02151292

White powder
Chelating agent

MP Biomedicals - 05206588

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H4271

包装
50 g in poly bottle

Sigma Aldrich - 54345

Packaging
5 g in glass bottle

REFERENCES

• Anderegg, G., et al., Helv. Chim. Acta, 38: 1940, (1955).