2-[(5-bromofuran-2-yl)formamido]propanoic acid

• ChemBase ID: 261370
• Molecular Formular: C8H8BrNO4
• Molecular Mass: 262.05742
• Monoisotopic Mass: 260.96366974
• SMILES: c1(C(=O)NC(C(=O)O)C)oc(cc1)Br
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C8H8BrNO4/c1-4(8(12)13)10-7(11)5-2-3-6(9)14-5/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: GUAOPSXCIOJRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromofuran-2-yl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(5-bromofuran-2-yl)formamido]propanoic acid
• Synonyms: 2-[(5-bromofuran-2-yl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD00722684
• PubChem SID: 164317280
• PubChem CID: 16784893

CALCULATED PROPERTIES

• Acid pKa: 2.7002237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1025906
• LogD (pH = 7.4): -2.8774195
• Log P: 0.6236645
• Molar Refractivity: 50.4073 cm^3
• Polarizability: 19.391808 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%