(2S)-2-amino(1,2,3-12C3)propanoic acid

• ChemBase ID: 137886
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.06108
• Monoisotopic Mass: 89.04767847
• SMILES: [12CH3][12C@@H]([12C](=O)O)N
• Canonical SMILES: [12CH3][12C@@H]([12C](=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+0,2+0,3+0
• InChIKey: QNAYBMKLOCPYGJ-BWIFZRRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1,2,3-^1^2C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino(1,2,3-^1^2C₃)propanoic acid
• Synonyms: L-Alanine-12C3

Database IDs

• CAS Number: 56-41-7
• EC Number: 200-273-8
• MDL Number: MFCD00198168
• Beilstein Number: 1720248
• PubChem SID: 24872786; 162232147
• PubChem CID: 16213584

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: depleted

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99.9 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 89.06 by atom % calculation
• Linear Formula: 12CH312CH(NH2)12CO2H

DETAILS

Sigma Aldrich - 492876

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.