4-acetamidophenyl 2-hydroxybenzoate

• ChemBase ID: 125590
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1O
• InChI: InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
• InChIKey: TWIIVLKQFJBFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidophenyl 2-hydroxybenzoate
• IUPAC Traditional name: acetaminosalol
• Synonyms: Acetaminosalol

Database IDs

• CAS Number: 118-57-0
• EC Number: 204-261-3
• PubChem SID: 162219940
• PubChem CID: 1984
• CHEBI ID: 250620
• CHEMBL: 92590
• Chemspider ID: 1907
• MeSH Name: Salophen
• Wikipedia Title: Acetaminosalol

CALCULATED PROPERTIES

• Acid pKa: 9.668313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.218797
• LogD (pH = 7.4): 3.2165093
• Log P: 3.2188263
• Molar Refractivity: 74.7048 cm^3
• Polarizability: 27.976978 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 241.9 °C
• Density: 1.327 g cm^-3
• Partition Coefficient: 2.562
• pKa: 7.874
• pKb: 6.123