2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetic acid hydrochloride

• ChemBase ID: 134038
• Molecular Formular: C16H29ClN2O8
• Molecular Mass: 412.86306
• Monoisotopic Mass: 412.16124358
• SMILES: CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)O.Cl
• Canonical SMILES: CCOC(=O)CN(CC(=O)O)CCN(CC(=O)OCC)CC(=O)OCC.Cl
• InChI: InChI=1S/C16H28N2O8.ClH/c1-4-24-14(21)10-17(9-13(19)20)7-8-18(11-15(22)25-5-2)12-16(23)26-6-3;/h4-12H2,1-3H3,(H,19,20);1H
• InChIKey: YWHJXEBZSBYHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetic acid hydrochloride
• IUPAC Traditional name: ({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetic acid hydrochloride
• Synonyms: Ethylenediaminetetraacetic acid triethyl ester hydrochloride; 乙二胺四乙酸三乙酯 盐酸盐

Database IDs

• CAS Number: 90359-20-9
• MDL Number: MFCD00214283
• PubChem SID: 24894519; 162228315
• PubChem CID: 71308753

CALCULATED PROPERTIES

• Acid pKa: 2.8965573
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.396106
• LogD (pH = 7.4): -3.6750045
• Log P: -2.0882604
• Molar Refractivity: 90.8987 cm^3
• Polarizability: 36.25033 Å^3
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22-36/37/38
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: 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

DETAILS

Sigma Aldrich - E3518

Application
可用于制备 EDTA 轭合物。当偶联到亲和探针（例如嵌入剂）上时，螯合物可产生有趣的定点反应。