4-acetamido-2-methoxyphenyl acetate

• ChemBase ID: 159396
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1cc(cc(c1OC(=O)C)OC)NC(=O)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-7(13)12-9-4-5-10(16-8(2)14)11(6-9)15-3/h4-6H,1-3H3,(H,12,13)
• InChIKey: WQDQWNJLJOPHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-methoxyphenyl acetate
• IUPAC Traditional name: 4-acetamido-2-methoxyphenyl acetate
• Synonyms: 4’-Hydroxy-m-acetanisidide Acetate; 4-Acetoxy-3-methoxyacetanilide; N-(4-Acetoxy-3-methoxyphenyl)acetamide; N-[4-(Acetyloxy)-3-methoxyphenyl]-acetamide

Database IDs

• CAS Number: 75813-77-3
• PubChem SID: 162253531
• PubChem CID: 10036529

CALCULATED PROPERTIES

• Acid pKa: 14.23156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6605459
• LogD (pH = 7.4): 0.6605458
• Log P: 0.6605459
• Molar Refractivity: 58.5166 cm^3
• Polarizability: 22.201063 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid

Product Information

• Purity: 98%