methyl 2-acetamidobenzoate

• ChemBase ID: 53539
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C
• InChI: InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
• InChIKey: UYQKZKVNYKOXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamidobenzoate
• IUPAC Traditional name: methyl 2-acetamidobenzoate
• Synonyms: Methyl 2-(acetylamino)benzoate

Database IDs

• CAS Number: 2719-08-6
• MDL Number: MFCD00144760
• PubChem SID: 162058302
• PubChem CID: 17623

CALCULATED PROPERTIES

• Acid pKa: 12.547065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8644332
• LogD (pH = 7.4): 1.8644302
• Log P: 1.8644332
• Molar Refractivity: 52.9463 cm^3
• Polarizability: 19.65029 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false