2-(furan-2-amido)-4,5-dimethoxybenzoic acid

• ChemBase ID: 228294
• Molecular Formular: C14H13NO6
• Molecular Mass: 291.25612
• Monoisotopic Mass: 291.07428714
• SMILES: c1(c(NC(=O)c2occc2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)c1ccco1
• InChI: InChI=1S/C14H13NO6/c1-19-11-6-8(14(17)18)9(7-12(11)20-2)15-13(16)10-4-3-5-21-10/h3-7H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: KZLNQJXZHDOUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(furan-2-amido)-4,5-dimethoxybenzoic acid
• Synonyms: 2-[(Furan-2-carbonyl)-amino]-4,5-dimethoxy-benzoic acid

Database IDs

• MDL Number: MFCD01935266
• PubChem SID: 164284204
• PubChem CID: 717927

CALCULATED PROPERTIES

• Acid pKa: 3.6104624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23236766
• LogD (pH = 7.4): -1.2226267
• Log P: 2.1176176
• Molar Refractivity: 74.165 cm^3
• Polarizability: 27.3102 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%