4-amino(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 160377
• Molecular Formular: C6H7NO
• Molecular Mass: 115.08180903
• Monoisotopic Mass: 115.07289288
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)N)O
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• InChI: InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: PLIKAWJENQZMHA-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 4-amino(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: p-Aminophenol-3C6; 1-Amino-4-hydroxybenzene-3C6; 4-Amino-1-hydroxybenzene-3C6; 4-Hydroxy-1-aminobenzene-3C6; 4-Hydroxyaniline-3C6; 4-Hydroxybenzenamine-3C6; 4-Hydroxyphenylamine-3C6; Activol-3C6; Azol-3C6; Benzofur P-3C6; Certinal-3C6; Citol-3C6; Fouramine P-3C6; Fourrine 84-3C6; NSC 1545-3C6; Paranol-3C6; Rodinal-3C6; Unal-3C6; p-Hydroxyaniline-3C6; p-Hydroxyphenylamine-3C6; 4-Aminophenol-13C6

Database IDs

• PubChem SID: 162254512
• PubChem CID: 71313329

CALCULATED PROPERTIES

• Acid pKa: 10.399948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.57626426
• LogD (pH = 7.4): 0.8355824
• Log P: 0.84075457
• Molar Refractivity: 32.7393 cm^3
• Polarizability: 12.069466 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618922

Labelled 4-Aminophenol (A618920). Nephrotoxic metabolite of Acetaminophen (A161220) and Phenacetin (P294580).

REFERENCES

• Watanabe, et al.: Drug Metab. Dispos., 38, 1532 (2010)