N'-hydroxy-1-benzofuran-2-carboximidamide

• ChemBase ID: 236654
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(oc2c(c1)cccc2)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cc2c(o1)cccc2)\N
• InChI: InChI=1S/C9H8N2O2/c10-9(11-12)8-5-6-3-1-2-4-7(6)13-8/h1-5,12H,(H2,10,11)
• InChIKey: JOYCUYGTHHIMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-1-benzofuran-2-carboximidamide
• IUPAC Traditional name: N'-hydroxy-1-benzofuran-2-carboximidamide
• Synonyms: N'-hydroxy-1-benzofuran-2-carboximidamide

Database IDs

• MDL Number: MFCD00460145
• PubChem SID: 164292564
• PubChem CID: 5745973

CALCULATED PROPERTIES

• Polarizability: 19.089785 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.351743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9695909
• LogD (pH = 7.4): 0.96485096
• Log P: 0.96965706
• Molar Refractivity: 47.7988 cm^3

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%