4-acetamido-3-methylbenzoic acid

• ChemBase ID: 258384
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc(c(NC(=O)C)cc1)C)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-6-5-8(10(13)14)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: WCQSEJSRAJSUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-methylbenzoic acid
• IUPAC Traditional name: 4-acetamido-3-methylbenzoic acid
• Synonyms: 4-(acetylamino)-3-methylbenzoic acid

Database IDs

• CAS Number: 37901-92-1
• MDL Number: MFCD08691999
• PubChem SID: 164314294
• PubChem CID: 3015948

CALCULATED PROPERTIES

• Acid pKa: 4.1646705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.029783657
• LogD (pH = 7.4): -1.6752208
• Log P: 1.3819605
• Molar Refractivity: 53.2184 cm^3
• Polarizability: 19.330267 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%