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

• ChemBase ID: 251137
• Molecular Formular: C8H8N2O6
• Molecular Mass: 228.15892
• Monoisotopic Mass: 228.03823599
• SMILES: c1([N+](=O)[O-])oc(C(=O)NC(C(=O)O)C)cc1
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc(o1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H8N2O6/c1-4(8(12)13)9-7(11)5-2-3-6(16-5)10(14)15/h2-4H,1H3,(H,9,11)(H,12,13)
• InChIKey: RKVURLUZPDESNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337010
• PubChem SID: 164307047
• PubChem CID: 4031331

CALCULATED PROPERTIES

• Acid pKa: 2.8347266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4267294
• LogD (pH = 7.4): -3.3074117
• Log P: 0.18383157
• Molar Refractivity: 49.5805 cm^3
• Polarizability: 18.36075 Å^3
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%