2-acetamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 234625
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)C)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)C)c(cc1OC)C(=O)O
• InChI: InChI=1S/C11H13NO5/c1-6(13)12-8-5-10(17-3)9(16-2)4-7(8)11(14)15/h4-5H,1-3H3,(H,12,13)(H,14,15)
• InChIKey: GFIPYKUNLSFXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-acetamido-4,5-dimethoxybenzoic acid
• Synonyms: 2-(acetylamino)-4,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 145352-75-6
• MDL Number: MFCD06337029
• PubChem SID: 164290535
• PubChem CID: 2120304

CALCULATED PROPERTIES

• Acid pKa: 3.623889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6691109
• LogD (pH = 7.4): -2.1313567
• Log P: 1.2031965
• Molar Refractivity: 61.1036 cm^3
• Polarizability: 22.681646 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): 1.478

Product Information

• Purity: 95%