6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide

• ChemBase ID: 286512
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: N1(c2ncc(/C(=N/O)/N)cc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O/N=C(/c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)F)\N
• InChI: InChI=1S/C16H18FN5O/c17-13-2-4-14(5-3-13)21-7-9-22(10-8-21)15-6-1-12(11-19-15)16(18)20-23/h1-6,11,23H,7-10H2,(H2,18,20)
• InChIKey: ZOCLNQCNSJGJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• IUPAC Traditional name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• Synonyms: 6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD21602820
• PubChem SID: 180672043
• PubChem CID: 73994878

CALCULATED PROPERTIES

• Acid pKa: 12.133089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.177873
• LogD (pH = 7.4): 2.2552161
• Log P: 2.2563033
• Molar Refractivity: 88.4304 cm^3
• Polarizability: 32.01113 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%