ethyl 4-acetamidobenzoate

• ChemBase ID: 796700
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(C(=O)OCC)ccc(cc1)NC(=O)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H13NO3/c1-3-15-11(14)9-4-6-10(7-5-9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)
• InChIKey: NHLOBHNRBWKNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetamidobenzoate
• IUPAC Traditional name: ethyl 4-acetamidobenzoate
• Synonyms: Ethyl 4-acetaMidobenzoate

Database IDs

• CAS Number: 5338-44-3

CALCULATED PROPERTIES

• Acid pKa: 13.580102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5712411
• LogD (pH = 7.4): 1.5712408
• Log P: 1.5712411
• Molar Refractivity: 57.6949 cm^3
• Polarizability: 21.482573 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%