2-[4-(5-bromofuran-2-amido)phenyl]acetic acid

• ChemBase ID: 259749
• Molecular Formular: C13H10BrNO4
• Molecular Mass: 324.1268
• Monoisotopic Mass: 322.97931981
• SMILES: c1(C(=O)Nc2ccc(CC(=O)O)cc2)oc(cc1)Br
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C13H10BrNO4/c14-11-6-5-10(19-11)13(18)15-9-3-1-8(2-4-9)7-12(16)17/h1-6H,7H2,(H,15,18)(H,16,17)
• InChIKey: GQNZKOPOHUCJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-bromofuran-2-amido)phenyl]acetic acid
• IUPAC Traditional name: [4-(5-bromofuran-2-amido)phenyl]acetic acid
• Synonyms: 2-{4-[(5-bromofuran-2-)amido]phenyl}acetic acid

Database IDs

• MDL Number: MFCD03723335
• PubChem SID: 164315659
• PubChem CID: 2940646

CALCULATED PROPERTIES

• Acid pKa: 4.0169435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73900735
• LogD (pH = 7.4): -0.91742676
• Log P: 2.2322338
• Molar Refractivity: 72.6948 cm^3
• Polarizability: 27.057455 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%