(Z)-N'-hydroxy-4-phenylpyridine-2-carboximidamide

• ChemBase ID: 300014
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1ccc(cc1)c1ccnc(c1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1nccc(c1)c1ccccc1)\N
• InChI: InChI=1S/C12H11N3O/c13-12(15-16)11-8-10(6-7-14-11)9-4-2-1-3-5-9/h1-8,16H,(H2,13,15)
• InChIKey: GVVWJORRKZUUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-phenylpyridine-2-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-phenylpyridine-2-carboximidamide
• Synonyms: 4-Phenylpyridine-2-carboxamidoxime

Database IDs

• MDL Number: MFCD22988944

CALCULATED PROPERTIES

• Acid pKa: 10.666674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7052064
• LogD (pH = 7.4): 1.7056682
• Log P: 1.7059358
• Molar Refractivity: 61.6875 cm^3
• Polarizability: 24.785513 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%