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

• ChemBase ID: 259791
• Molecular Formular: C12H8BrNO4
• Molecular Mass: 310.10022
• Monoisotopic Mass: 308.96366974
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H8BrNO4/c13-10-5-4-9(18-10)11(15)14-8-3-1-2-7(6-8)12(16)17/h1-6H,(H,14,15)(H,16,17)
• InChIKey: OXDUZAIVEZOUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromofuran-2-amido)benzoic acid
• IUPAC Traditional name: 3-(5-bromofuran-2-amido)benzoic acid
• Synonyms: 3-[(5-bromofuran-2-)amido]benzoic acid

Database IDs

• MDL Number: MFCD01014145
• PubChem SID: 164315701
• PubChem CID: 835399

CALCULATED PROPERTIES

• Acid pKa: 3.9179912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6637132
• LogD (pH = 7.4): -0.9521401
• Log P: 2.2520683
• Molar Refractivity: 68.6434 cm^3
• Polarizability: 25.230852 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%