2-amino(2H4)propanoic acid

• ChemBase ID: 139870
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: CC(C(=O)O)N
• Canonical SMILES: CC(C(=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
• InChIKey: QNAYBMKLOCPYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(^2H₄)propanoic acid
• IUPAC Traditional name: 2-amino(^2H₄)propanoic acid
• Synonyms: DL-Alanine-2,3,3,3-d4; DL-丙氨酸-2,3,3,3-d4

Database IDs

• CAS Number: 53795-92-9
• MDL Number: MFCD00084108
• PubChem SID: 162234118; 24872437
• PubChem CID: 16213419

CALCULATED PROPERTIES

• Acid pKa: 2.4748974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.840927
• LogD (pH = 7.4): -2.843974
• Log P: -2.840788
• Molar Refractivity: 20.4973 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 °C (dec.)(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 93.04 by atom % calculation
• Linear Formula: CD3CD(NH2)CO2H

DETAILS

Sigma Aldrich - 488917

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.