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

• ChemBase ID: 134838
• Molecular Formular: C3H7NO2
• Molecular Mass: 90.08583484
• Monoisotopic Mass: 90.05103331
• SMILES: C[C@@H]([13C](=O)O)N
• Canonical SMILES: C[C@@H]([13C](=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i3+1
• InChIKey: QNAYBMKLOCPYGJ-NSQKCYGPSA-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; L-Alanine-1-13C,3,3,3-d3; L-丙氨酸-1-13C; L-丙氨酸-1-13C,3,3,3-d3

Database IDs

• CAS Number: 21764-56-7
• MDL Number: MFCD00082257; MFCD01074385
• PubChem SID: 162229114; 24872502
• PubChem CID: 12205386

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+1; M+4

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 90.08 by atom % calculation; mol wt 93.07 by atom % calculation
• Linear Formula: CD3CH(NH2)13CO2H; CH3CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 489867

Packaging
500 mg 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.

Sigma Aldrich - 586722

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.