3-(furan-2-amido)benzoic acid

• ChemBase ID: 261229
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: BXEQLEUNAJFOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-amido)benzoic acid
• IUPAC Traditional name: 3-(furan-2-amido)benzoic acid
• Synonyms: 3-(furan-2-amido)benzoic acid

Database IDs

• MDL Number: MFCD00223215
• PubChem SID: 164317139
• PubChem CID: 745824

CALCULATED PROPERTIES

• Acid pKa: 3.917993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19460602
• LogD (pH = 7.4): -1.4212457
• Log P: 1.7829602
• Molar Refractivity: 61.2386 cm^3
• Polarizability: 22.200113 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%