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

• ChemBase ID: 135029
• Molecular Formular: C4H7NO4
• Molecular Mass: 133.10268
• Monoisotopic Mass: 133.03750771
• SMILES: C(C(=O)O)NCC(=O)O
• Canonical SMILES: OC(=O)CNCC(=O)O
• InChI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
• InChIKey: NBZBKCUXIYYUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[carboxy(^2H₂)methyl]amino}(^2H₂)acetic acid
• IUPAC Traditional name: {[carboxy(^2H₂)methyl]amino}(^2H₂)acetic acid
• Synonyms: Imino(diacetic-d4) acid; 亚氨基(二乙酸-d4)

Database IDs

• CAS Number: 21386-66-3
• MDL Number: MFCD04118282
• PubChem SID: 162229304
• PubChem CID: 71309040

CALCULATED PROPERTIES

• Acid pKa: 2.1223156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.254279
• LogD (pH = 7.4): -7.205595
• Log P: -4.0680466
• Molar Refractivity: 26.8626 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 137.05 by atom % calculation
• Linear Formula: NH(CD2CO2H)2

DETAILS

Sigma Aldrich - 615919

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.