N-(4-hydroxy-3-methoxyphenyl)acetamide

• ChemBase ID: 172729
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(cc(cc1)NC(=O)C)OC)O
• Canonical SMILES: COc1cc(ccc1O)NC(=O)C
• InChI: InChI=1S/C9H11NO3/c1-6(11)10-7-3-4-8(12)9(5-7)13-2/h3-5,12H,1-2H3,(H,10,11)
• InChIKey: KIZWIAQUWRXFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-3-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(4-hydroxy-3-methoxyphenyl)acetamide
• Synonyms: 4-Acetylamino-2-methoxy-phenol; N-(4-Hydroxy-3-methoxy-phenyl)-acetamide; Acetic Acid-(4-hydroxy-3-methoxyanilide); 3-Methoxy Acetaminophen

Database IDs

• CAS Number: 3251-55-6
• PubChem SID: 164228639
• PubChem CID: 3080594

CALCULATED PROPERTIES

• Log P: 0.7497196
• Molar Refractivity: 49.3651 cm^3
• Polarizability: 18.356205 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.921562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7497032
• LogD (pH = 7.4): 0.74842334

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 118-122°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M226050

A metabolite of Acetaminophen.

REFERENCES

• Harvison, P.J., et al.: J. Med. Chem., 29, 1737 (1986)