2-acetamido-5-methoxybenzoic acid

• ChemBase ID: 815966
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(C(=O)O)c(ccc(c1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)NC(=O)C
• InChI: InChI=1S/C10H11NO4/c1-6(12)11-9-4-3-7(15-2)5-8(9)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: PNPVAHPGYGAYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-5-methoxybenzoic acid
• IUPAC Traditional name: 2-acetamido-5-methoxybenzoic acid
• Synonyms: 2-(ACETYLAMINO)-5-METHOXYBENZOIC ACID

Database IDs

• CAS Number: 38985-80-7

CALCULATED PROPERTIES

• Acid pKa: 3.3097615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8127197
• LogD (pH = 7.4): -2.0631473
• Log P: 1.3608679
• Molar Refractivity: 54.6404 cm^3
• Polarizability: 20.125828 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%