(2S)-2-amino(1-13C)propanoic acid

• ChemBase ID: 135937
• Molecular Formular: C3H7NO2
• Molecular Mass: 91.07924374
• Monoisotopic Mass: 91.0480682
• SMILES: C[C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: C[C@@H]([13C](=O)O)[15NH2]
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i3+1,4+1
• InChIKey: QNAYBMKLOCPYGJ-WGVUESGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1-^1^3C)propanoic acid
• IUPAC Traditional name: (2S)-2-amino(1-^1^3C)propanoic acid
• Synonyms: L-Alanine-1-13C,15N; L-丙氨酸-1-13C,15N

Database IDs

• MDL Number: MFCD08702859
• PubChem SID: 162230208
• PubChem CID: 12205392

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: 314.5 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +14.5°, c = 2 in 1 M HCl
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 91.06 by atom % calculation
• Linear Formula: CH3CH(15NH2)13CO2H

DETAILS

Sigma Aldrich - 608025

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.