2-acetamido-3-methylbenzoic acid

• ChemBase ID: 252926
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(NC(=O)C)c(ccc1)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-6-4-3-5-8(10(13)14)9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: LUSVQRVZKWYZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methylbenzoic acid
• IUPAC Traditional name: 2-acetamido-3-methylbenzoic acid
• Synonyms: 2-(acetylamino)-3-methylbenzoic acid

Database IDs

• CAS Number: 67081-69-0
• MDL Number: MFCD08691234
• PubChem SID: 164308836
• PubChem CID: 12639204

CALCULATED PROPERTIES

• Acid pKa: 3.5660257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.103844486
• LogD (pH = 7.4): -1.3226354
• Log P: 2.0319605
• Molar Refractivity: 53.2184 cm^3
• Polarizability: 19.332117 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%