3-amino-2,4-dimethylphenol

• ChemBase ID: 160538
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1cc(c(c(c1C)N)C)O
• Canonical SMILES: Oc1ccc(c(c1C)N)C
• InChI: InChI=1S/C8H11NO/c1-5-3-4-7(10)6(2)8(5)9/h3-4,10H,9H2,1-2H3
• InChIKey: OENOTFKJTIJFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4-dimethylphenol
• IUPAC Traditional name: 3-amino-2,4-dimethylphenol
• Synonyms: 3-Amino-2,4-dimethylphenol; 3-Hydroxy-2,6-xylidine; 3-Amino-2,4-xylenol

Database IDs

• CAS Number: 100445-96-3
• PubChem SID: 162254673
• PubChem CID: 14130608

CALCULATED PROPERTIES

• Acid pKa: 10.485678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.859779
• LogD (pH = 7.4): 1.8671433
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.601262 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A632430

Lidocaine (L397800) metabolite.

REFERENCES

• Coutts, R.T. et al.; J. Chromatogr.-Biomed. 421, 267 (1987)
• Coutts, R.T. et al.; Biomed. Environ. Sci. 14, 173 (1987)