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

• ChemBase ID: 12525
• Molecular Formular: C7H6BrNO4
• Molecular Mass: 248.03084
• Monoisotopic Mass: 246.94801968
• SMILES: c1cc(oc1Br)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C7H6BrNO4/c8-5-2-1-4(13-5)7(12)9-3-6(10)11/h1-2H,3H2,(H,9,12)(H,10,11)
• InChIKey: PJNCOIIIVHJMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromofuran-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-bromofuran-2-yl)formamido]acetic acid
• Synonyms: [(5-Bromo-furan-2-carbonyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD00228919
• PubChem SID: 160975832
• PubChem CID: 3109774

CALCULATED PROPERTIES

• Acid pKa: 2.5677276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7799923
• LogD (pH = 7.4): -3.453469
• Log P: 0.054900248
• Molar Refractivity: 45.9134 cm^3
• Polarizability: 17.620552 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.894

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%