4-(3-methylfuran-2-amido)benzoic acid

• ChemBase ID: 14111
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(NC(=O)c2c(cco2)C)ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1occc1C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-6-7-18-11(8)12(15)14-10-4-2-9(3-5-10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: ZSWWCBKLACAGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylfuran-2-amido)benzoic acid
• IUPAC Traditional name: 4-(3-methylfuran-2-amido)benzoic acid
• Synonyms: 4-[(3-Methyl-2-furoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00469664
• PubChem SID: 160977418
• PubChem CID: 774791

CALCULATED PROPERTIES

• Acid pKa: 4.1493635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9296605
• LogD (pH = 7.4): -0.7709605
• Log P: 2.2963815
• Molar Refractivity: 66.2798 cm^3
• Polarizability: 23.953823 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