4-(furan-2-amido)benzoic acid

• ChemBase ID: 56100
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1ccoc1C(=O)Nc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: LKSXLVUUFLNDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-amido)benzoic acid
• IUPAC Traditional name: 4-(furan-2-amido)benzoic acid
• Synonyms: 4-(2-Furoylamino)benzoic acid

Database IDs

• CAS Number: 5768-34-3
• MDL Number: MFCD00522706
• PubChem SID: 162060863
• PubChem CID: 320932

CALCULATED PROPERTIES

• Acid pKa: 4.1494017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.416275
• LogD (pH = 7.4): -1.2844293
• Log P: 1.7829602
• Molar Refractivity: 61.2386 cm^3
• Polarizability: 22.200037 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.863

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%