2-(furan-2-amido)benzoic acid

• ChemBase ID: 230643
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1(c(NC(=O)c2occc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccco1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-11(10-6-3-7-17-10)13-9-5-2-1-4-8(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: KGUJFARQLOGYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)benzoic acid
• IUPAC Traditional name: 2-(furan-2-amido)benzoic acid
• Synonyms: 2-[(Furan-2-carbonyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD00586242
• PubChem SID: 164286553
• PubChem CID: 722854

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.92824125
• Log P: 2.4329603
• Molar Refractivity: 61.2386 cm^3
• Polarizability: 22.201908 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5465026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4860393

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%