2-(4,5-dimethylfuran-2-amido)benzoic acid

• ChemBase ID: 16061
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1(oc(c(c1)C)C)C(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1oc(c(c1)C)C)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-8-7-12(19-9(8)2)13(16)15-11-6-4-3-5-10(11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: MKGGMOKUWKLPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00433711
• PubChem SID: 160979368
• PubChem CID: 823604

CALCULATED PROPERTIES

• Acid pKa: 3.5465019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1990193
• LogD (pH = 7.4): -0.21515219
• Log P: 3.145943
• Molar Refractivity: 71.4295 cm^3
• Polarizability: 25.712076 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false