2-({[(2H)carboxy]methyl}[2-(di{[(2H)carboxy]methyl}amino)ethyl]amino)ethan(2H)oic acid

• ChemBase ID: 144773
• Molecular Formular: C10H16N2O8
• Molecular Mass: 292.24264
• Monoisotopic Mass: 292.09066548
• SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
• InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(^2H)carboxy]methyl}[2-(di{[(^2H)carboxy]methyl}amino)ethyl]amino)ethan(^2H)oic acid
• IUPAC Traditional name: ({[(^2H)carboxy]methyl}[2-(di{[(^2H)carboxy]methyl}amino)ethyl]amino)ethan(^2H)oic acid
• Synonyms: Carboxyls-d4; EDTA-d4; Ethylenediaminetetraacetic acid-d4

Database IDs

• CAS Number: 15251-22-6
• MDL Number: MFCD06200697
• PubChem SID: 162238985; 24882110
• PubChem CID: 16217600

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 62.3456 cm^3
• Polarizability: 25.599566 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-52/53
• Safety Statements: 26-36
• 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
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 296.19 by atom % calculation(lit.)
• Linear Formula: (DO2CCH2)2N(CH2)2N(CH2CO2D)2

DETAILS

Sigma Aldrich - 613088

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.