1-(4-aminophenyl)(1-13C)ethan-1-one

• ChemBase ID: 159791
• Molecular Formular: C8H9NO
• Molecular Mass: 136.15581484
• Monoisotopic Mass: 136.07176875
• SMILES: c1c(ccc(c1)[13C](=O)C)N
• Canonical SMILES: C[13C](=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3/i6+1
• InChIKey: GPRYKVSEZCQIHD-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)(1-^1^3C)ethan-1-one
• IUPAC Traditional name: 1-(4-aminophenyl)(1-^1^3C)ethanone
• Synonyms: 1-(4-Aminophenyl)ethanone-13C; 1-Acetyl-4-aminobenzene-13C; 4-Acetylaniline-13C; 4-Acetylphenylamine-13C; 4-Aminophenyl Methyl Ketone-13C; NSC 3242-13C; p-Aminoacetophenone-13C; 4-Aminoacetophenone-13C

Database IDs

• PubChem SID: 162253926
• PubChem CID: 11240508

CALCULATED PROPERTIES

• Acid pKa: 16.595388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7005758
• LogD (pH = 7.4): 0.70194983
• Log P: 0.70196736
• Molar Refractivity: 41.1612 cm^3
• Polarizability: 15.201494 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A580077

Labelled 4-Aminoacetophenone. A novel utilization of aminophenone derivative in toxicology, for treating intoxications with cyanogenic toxic substances.

REFERENCES

• Donoghue, N., et al.: Eur. J. Biochem., 60, 1 (1975)
• Chen, Y., et al.: J. Bacteriol., 170, 781 (1975)