4,5-dimethoxy-2-(2-methylpropanamido)benzoic acid

• ChemBase ID: 234624
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(c(NC(=O)C(C)C)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)C(C)C)c(cc1OC)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-7(2)12(15)14-9-6-11(19-4)10(18-3)5-8(9)13(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
• InChIKey: IAJBWYQSZGWPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(2-methylpropanamido)benzoic acid
• Synonyms: 2-(isobutyrylamino)-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD02032213
• PubChem SID: 164290534
• PubChem CID: 906292

CALCULATED PROPERTIES

• Acid pKa: 3.6228287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5733879
• LogD (pH = 7.4): -0.8882177
• Log P: 2.4467187
• Molar Refractivity: 70.305 cm^3
• Polarizability: 26.330818 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%