(2S)-2-amino(3-13C)propanoic acid

• ChemBase ID: 137069
• Molecular Formular: C3H7NO2
• Molecular Mass: 90.08583484
• Monoisotopic Mass: 90.05103331
• SMILES: [13CH3][C@H](C(=O)O)N
• Canonical SMILES: [13CH3][C@H](C(=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/i1+1
• InChIKey: QNAYBMKLOCPYGJ-DOCFYQGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(3-^1^3C)propanoic acid
• IUPAC Traditional name: (2S)-2-amino(3-^1^3C)propanoic acid
• Synonyms: D-Alanine-3-13C; D-丙氨酸-3-13C

Database IDs

• CAS Number: 133665-48-2
• MDL Number: MFCD00190261
• PubChem SID: 162231334; 24872720
• PubChem CID: 12205393

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: 291 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -14.5°, c = 2 in 1 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.08 by atom % calculation
• Linear Formula: 13CH3CH(NH2)CO2H

DETAILS

Sigma Aldrich - 492124

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.