ammonium (1,2-13C2)acetate

• ChemBase ID: 160564
• Molecular Formular: C2H7NO2
• Molecular Mass: 79.06778968
• Monoisotopic Mass: 79.05438815
• SMILES: [13CH3][13C](=O)[O-].[NH4+]
• Canonical SMILES: [O-][13C](=O)[13CH3].[NH4+]
• InChI: InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3/i1+1,2+1
• InChIKey: USFZMSVCRYTOJT-AWQJXPNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium (1,2-^1^3C₂)acetate
• IUPAC Traditional name: ammonium (1,2-^1^3C₂)acetate
• Synonyms: Acetic Acid-13C2 Ammonium Salt; Mindererus's Spirit-13C2; 1BEEM-13C2; Ammonium Acetate-13C2

Database IDs

• PubChem SID: 162254699
• PubChem CID: 46780374

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A633902

Used for synthesis a new spin trap adduct.

REFERENCES

• Haseloff, R.F., et al.: Free Radical Research, 26, 159 (1997)