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

• ChemBase ID: 261516
• Molecular Formular: C8H8BrNO4
• Molecular Mass: 262.05742
• Monoisotopic Mass: 260.96366974
• SMILES: c1(C(=O)N(CC(=O)O)C)oc(cc1)Br
• Canonical SMILES: CN(C(=O)c1ccc(o1)Br)CC(=O)O
• InChI: InChI=1S/C8H8BrNO4/c1-10(4-7(11)12)8(13)5-2-3-6(9)14-5/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: ZACGPZZGCLLUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737095
• PubChem SID: 164317426
• PubChem CID: 16790310

CALCULATED PROPERTIES

• Acid pKa: 2.7411249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4130204
• LogD (pH = 7.4): -3.2198026
• Log P: 0.2785763
• Molar Refractivity: 50.8101 cm^3
• Polarizability: 19.391697 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%