N-[5-(hydroxymethyl)-2-methylphenyl]acetamide

• ChemBase ID: 815637
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CC(=O)Nc1c(ccc(c1)CO)C
• Canonical SMILES: OCc1ccc(c(c1)NC(=O)C)C
• InChI: InChI=1S/C10H13NO2/c1-7-3-4-9(6-12)5-10(7)11-8(2)13/h3-5,12H,6H2,1-2H3,(H,11,13)
• InChIKey: BASDRDUBUMSFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(hydroxymethyl)-2-methylphenyl]acetamide
• IUPAC Traditional name: N-[5-(hydroxymethyl)-2-methylphenyl]acetamide
• Synonyms: N-(5-(hydroxymethyl)-2-methylphenyl)acetamide

Database IDs

• CAS Number: 127506-02-9

CALCULATED PROPERTIES

• Acid pKa: 14.308208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9570278
• LogD (pH = 7.4): 0.95702773
• Log P: 0.9570278
• Molar Refractivity: 52.7781 cm^3
• Polarizability: 19.426762 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%