4-amino-3,5-dimethylphenol

• ChemBase ID: 160539
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(cc(cc(c1N)C)O)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3
• InChIKey: GCWYXRHXGLFVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dimethylphenol
• IUPAC Traditional name: 4-hydroxy-2,6-dimethylaniline
• Synonyms: 4-Amino-3,5-dimethyl-phenol; 3,5-Dimethyl-4-aminophenol; 4-Hydroxy-2,6-dimethylaniline; 4-Hydroxy-2,6-xylidine; NSC 38030; 4-Amino-3,5-xylenol; 4-Amino-3,5-dimethylphenol

Database IDs

• CAS Number: 3096-70-6
• MDL Number: MFCD01741459
• PubChem SID: 162254674
• PubChem CID: 76543

CALCULATED PROPERTIES

• Acid pKa: 10.6177845
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6883975
• LogD (pH = 7.4): 1.8645009
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.600055 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Solid
• Melting Point: 175-180°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A632435

A major Lidocaine metabolite.

REFERENCES

• Falany, C., et al.: Drug Metab. Disposition, 27, 1057 (1999)
• Gan, J., et al.: Chem. Res. Toxicol., 14, 672 (1999)
• Lienert, J., et al.: Envir. Sci. Technol., 41, 4471 (1999)