3-acetamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 279084
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(c(c(cc(C(=O)O)c1)OC)OC)NC(=O)C
• Canonical SMILES: COc1c(NC(=O)C)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H13NO5/c1-6(13)12-8-4-7(11(14)15)5-9(16-2)10(8)17-3/h4-5H,1-3H3,(H,12,13)(H,14,15)
• InChIKey: NWQXYLHJHBKEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-acetamido-4,5-dimethoxybenzoic acid
• Synonyms: 3-acetamido-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD20501914
• PubChem SID: 164334994
• PubChem CID: 54595130

CALCULATED PROPERTIES

• Acid pKa: 3.9980452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95816207
• LogD (pH = 7.4): -2.606998
• Log P: 0.55319655
• Molar Refractivity: 61.1036 cm^3
• Polarizability: 22.681702 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%