(Z)-6-(4-fluorophenoxy)-N'-hydroxypyridine-3-carboximidamide

• ChemBase ID: 265170
• Molecular Formular: C12H10FN3O2
• Molecular Mass: 247.2251032
• Monoisotopic Mass: 247.0757048
• SMILES: c1(/C(=N/O)/N)cnc(Oc2ccc(F)cc2)cc1
• Canonical SMILES: O/N=C(/c1ccc(nc1)Oc1ccc(cc1)F)\N
• InChI: InChI=1S/C12H10FN3O2/c13-9-2-4-10(5-3-9)18-11-6-1-8(7-15-11)12(14)16-17/h1-7,17H,(H2,14,16)
• InChIKey: DGJFTVIPBVASGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-6-(4-fluorophenoxy)-N'-hydroxypyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-6-(4-fluorophenoxy)-N'-hydroxypyridine-3-carboximidamide
• Synonyms: 6-(4-fluorophenoxy)-N'-hydroxypyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD09951166
• PubChem SID: 164321080
• PubChem CID: 24711300

CALCULATED PROPERTIES

• Acid pKa: 10.79714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.898015
• LogD (pH = 7.4): 1.9099737
• Log P: 1.9103068
• Molar Refractivity: 63.694 cm^3
• Polarizability: 23.856985 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%