2-acetamido-4-methylbenzoic acid

• ChemBase ID: 815569
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(C(=O)O)c(cc(cc1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(C)ccc1C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-6-3-4-8(10(13)14)9(5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: LALCRUVYUCWFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-methylbenzoic acid
• IUPAC Traditional name: 2-acetamido-4-methylbenzoic acid
• Synonyms: 2-acetamido-4-methylbenzoic acid

Database IDs

• CAS Number: 81115-52-8

CALCULATED PROPERTIES

• Acid pKa: 3.757894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28908944
• LogD (pH = 7.4): -1.2492537
• Log P: 2.0319605
• Molar Refractivity: 53.2184 cm^3
• Polarizability: 19.331612 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%