2-[1-(5-bromofuran-2-yl)-N-phenylformamido]acetic acid

• ChemBase ID: 284977
• Molecular Formular: C13H10BrNO4
• Molecular Mass: 324.1268
• Monoisotopic Mass: 322.97931981
• SMILES: C(=O)(c1oc(cc1)Br)N(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)c1ccc(o1)Br)c1ccccc1
• InChI: InChI=1S/C13H10BrNO4/c14-11-7-6-10(19-11)13(18)15(8-12(16)17)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
• InChIKey: IIGACMDEBLNYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-bromofuran-2-yl)-N-phenylformamido]acetic acid
• IUPAC Traditional name: [1-(5-bromofuran-2-yl)-N-phenylformamido]acetic acid
• Synonyms: 2-[1-(5-bromofuran-2-yl)-N-phenylformamido]acetic acid

Database IDs

• MDL Number: MFCD12609094
• PubChem SID: 180670508
• PubChem CID: 56828566

CALCULATED PROPERTIES

• Acid pKa: 3.2172763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3245139
• LogD (pH = 7.4): -1.5058191
• Log P: 1.9365348
• Molar Refractivity: 70.5877 cm^3
• Polarizability: 27.059649 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.401

Product Information

• Purity: 95%