2-[(2H2)amino]ethan(2H)oic acid

• ChemBase ID: 138818
• Molecular Formular: C2H5NO2
• Molecular Mass: 75.0666
• Monoisotopic Mass: 75.03202841
• SMILES: NCC(=O)O
• Canonical SMILES: NCC(=O)O
• InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₂)amino]ethan(^2H)oic acid
• IUPAC Traditional name: [(^2H₂)amino]ethan(^2H)oic acid
• Synonyms: Glycine-N,N,O-d3; 甘氨酸-N,N,O-d3

Database IDs

• CAS Number: 4896-76-8
• MDL Number: MFCD00074933
• PubChem SID: 162233069; 24859953
• PubChem CID: 16212097

CALCULATED PROPERTIES

• Acid pKa: 2.307457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4094565
• LogD (pH = 7.4): -3.4150424
• Log P: -3.4094596
• Molar Refractivity: 16.0034 cm^3
• Polarizability: 6.7782288 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 78.08 by atom % calculation
• Linear Formula: D2NCH2CO2D

DETAILS

Sigma Aldrich - 331333

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.