N-(3-hydroxy-2,6-dimethylphenyl)acetamide

• ChemBase ID: 158873
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1cc(c(c(c1C)NC(=O)C)C)O
• Canonical SMILES: CC(=O)Nc1c(C)ccc(c1C)O
• InChI: InChI=1S/C10H13NO2/c1-6-4-5-9(13)7(2)10(6)11-8(3)12/h4-5,13H,1-3H3,(H,11,12)
• InChIKey: TVLUGNBVBWVYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: N-(3-hydroxy-2,6-dimethylphenyl)acetamide
• Synonyms: N-(3-Hydroxy-2,6-dimethylphenyl)acetamide; 3-Acetamido-2,4-dimethylphenol

Database IDs

• CAS Number: 100445-95-2
• PubChem SID: 162253008
• PubChem CID: 10419764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9342211
• LogD (pH = 7.4): 1.9332463
• Log P: 1.9342337
• Molar Refractivity: 52.9843 cm^3
• Polarizability: 19.34234 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.04046

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Orange Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A150535

Used in the preparation of Mepivacaine (M225060) metabolites as well as pyrrolizidine derivatives with antiarrhythmic activity.