2-[(2-{bis[carboxy(2H2)methyl]amino}(2H4)ethyl)[carboxy(2H2)methyl]amino](2H2)acetic acid

• ChemBase ID: 149447
• Molecular Formular: C10H16N2O8
• Molecular Mass: 292.24264
• Monoisotopic Mass: 292.09066548
• SMILES: C(C(=O)O)N(CC(=O)O)CCN(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-[(2-{bis[carboxy(^2H₂)methyl]amino}(^2H₄)ethyl)[carboxy(^2H₂)methyl]amino](^2H₂)acetic acid
• IUPAC Traditional name: [(2-{bis[carboxy(^2H₂)methyl]amino}(^2H₄)ethyl)[carboxy(^2H₂)methyl]amino](^2H₂)acetic acid
• Synonyms: EDTA-d12; Ethylenediaminetetraacetic-d12 acid

Database IDs

• CAS Number: 203806-08-0
• MDL Number: MFCD00144285
• PubChem SID: 162243612; 24872477
• PubChem CID: 16213435

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: 24.69443 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+12

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 304.20 by atom % calculation
• Linear Formula: (HO2CCD2)2N(CD2)2N(CD2CO2H)2

DETAILS

Sigma Aldrich - 489379

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.