2-(2-acetamidophenyl)acetic acid

• ChemBase ID: 272693
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N(c1c(CC(=O)O)cccc1)C(=O)C
• Canonical SMILES: OC(=O)Cc1ccccc1NC(=O)C
• InChI: InChI=1S/C10H11NO3/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: BOEMFEOUVXWWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidophenyl)acetic acid
• IUPAC Traditional name: (2-acetamidophenyl)acetic acid
• Synonyms: 2-(2-acetamidophenyl)acetic acid

Database IDs

• MDL Number: MFCD00229475
• PubChem SID: 164328603
• PubChem CID: 14622178

CALCULATED PROPERTIES

• Acid pKa: 4.154091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.513522
• LogD (pH = 7.4): -2.2154574
• Log P: 0.84870446
• Molar Refractivity: 52.2286 cm^3
• Polarizability: 19.428705 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%