5-bromo-N'-hydroxyfuran-2-carboximidamide

• ChemBase ID: 285929
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: c1(/C(=N/O)/N)oc(cc1)Br
• Canonical SMILES: N/C(=N\O)/c1ccc(o1)Br
• InChI: InChI=1S/C5H5BrN2O2/c6-4-2-1-3(10-4)5(7)8-9/h1-2,9H,(H2,7,8)
• InChIKey: RXAZVJRYVBWHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N'-hydroxyfuran-2-carboximidamide
• IUPAC Traditional name: 5-bromo-N'-hydroxyfuran-2-carboximidamide
• Synonyms: 5-bromo-N'-hydroxyfuran-2-carboximidamide

Database IDs

• MDL Number: MFCD11102973
• PubChem SID: 180671460
• PubChem CID: 43140212

CALCULATED PROPERTIES

• Acid pKa: 7.956386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41837236
• LogD (pH = 7.4): 0.31395602
• Log P: 0.41988733
• Molar Refractivity: 38.8759 cm^3
• Polarizability: 14.787731 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%