3-(5-methylfuran-2-amido)benzoic acid

• ChemBase ID: 11248
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-5-6-11(18-8)12(15)14-10-4-2-3-9(7-10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: UOIAQNBEHLQRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-amido)benzoic acid
• IUPAC Traditional name: 3-(5-methylfuran-2-amido)benzoic acid
• Synonyms: 3-[(5-Methyl-furan-2-carbonyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD01211079
• PubChem SID: 160974555
• PubChem CID: 674831

CALCULATED PROPERTIES

• Acid pKa: 3.9179945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39416736
• LogD (pH = 7.4): -1.2216822
• Log P: 1.9825215
• Molar Refractivity: 66.3883 cm^3
• Polarizability: 23.955585 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