2-(di{[(2H)carboxy](2H2)methyl}amino)(2H2)ethan(2H)oic acid

• ChemBase ID: 136574
• Molecular Formular: C6H9NO6
• Molecular Mass: 191.13876
• Monoisotopic Mass: 191.04298701
• SMILES: C(C(=O)O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: MGFYIUFZLHCRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(di{[(^2H)carboxy](^2H₂)methyl}amino)(^2H₂)ethan(^2H)oic acid
• IUPAC Traditional name: (di{[(^2H)carboxy](^2H₂)methyl}amino)(^2H₂)ethan(^2H)oic acid
• Synonyms: Nitrilotriacetic acid-d9; 次氮基三乙酸-d9

Database IDs

• CAS Number: 807630-34-8
• MDL Number: MFCD03428126
• PubChem SID: 162230844
• PubChem CID: 12305539

CALCULATED PROPERTIES

• Acid pKa: 1.7801441
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -7.1725616
• LogD (pH = 7.4): -11.23058
• Log P: -2.0884216
• Molar Refractivity: 38.2419 cm^3
• Polarizability: 15.912121 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H351
• GHS Precautionary statements: P281-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 200.01 by atom % calculation
• Linear Formula: N(CD2COOD)3

DETAILS

Sigma Aldrich - 654914

Packaging
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.