ethyl 4-acetamido-3-hydroxybenzoate

• ChemBase ID: 159125
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(c(ccc(c1)C(=O)OCC)NC(=O)C)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)O)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-3-16-11(15)8-4-5-9(10(14)6-8)12-7(2)13/h4-6,14H,3H2,1-2H3,(H,12,13)
• InChIKey: UURVEOMRNSPVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetamido-3-hydroxybenzoate
• IUPAC Traditional name: ethyl 4-acetamido-3-hydroxybenzoate
• Synonyms: Ethyl 4-Acetylamido-3-hydroxybenzoate; 4-Acetylamino-3-hydroxybenzoic Acid Ethyl Ester

Database IDs

• PubChem SID: 162253260
• PubChem CID: 71312816

CALCULATED PROPERTIES

• Acid pKa: 8.432266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2671722
• LogD (pH = 7.4): 1.2294205
• Log P: 1.2676758
• Molar Refractivity: 59.6758 cm^3
• Polarizability: 22.125458 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A168250

An impurity of the antiviral drug Oseltamivir (O700100).