(Z)-N'-hydroxy-6-phenoxypyridine-3-carboximidamide

• ChemBase ID: 264605
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(/C(=N/O)/N)cnc(Oc2ccccc2)cc1
• Canonical SMILES: O/N=C(/c1ccc(nc1)Oc1ccccc1)\N
• InChI: InChI=1S/C12H11N3O2/c13-12(15-16)9-6-7-11(14-8-9)17-10-4-2-1-3-5-10/h1-8,16H,(H2,13,15)
• InChIKey: DRHFGQZCZOCBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-6-phenoxypyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-6-phenoxypyridine-3-carboximidamide
• Synonyms: N'-hydroxy-6-phenoxypyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD09930380
• PubChem SID: 164320515
• PubChem CID: 24692080

CALCULATED PROPERTIES

• Acid pKa: 10.956962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.755332
• LogD (pH = 7.4): 1.7673264
• Log P: 1.7676048
• Molar Refractivity: 63.4776 cm^3
• Polarizability: 24.145369 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%