(Z)-2-chloro-N'-hydroxy-6-phenylpyridine-3-carboximidamide

• ChemBase ID: 50744
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(c(nc(cc1)c1ccccc1)Cl)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(nc1Cl)c1ccccc1)\N
• InChI: InChI=1S/C12H10ClN3O/c13-11-9(12(14)16-17)6-7-10(15-11)8-4-2-1-3-5-8/h1-7,17H,(H2,14,16)
• InChIKey: YOLJFPBYHNISSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-chloro-N'-hydroxy-6-phenylpyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-2-chloro-N'-hydroxy-6-phenylpyridine-3-carboximidamide
• Synonyms: 2-Chloro-N'-hydroxy-6-phenyl-3-pyridinecarboximidamide

Database IDs

• MDL Number: MFCD14581649
• PubChem SID: 162055507
• PubChem CID: 45588428

CALCULATED PROPERTIES

• Acid pKa: 10.365853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5292592
• LogD (pH = 7.4): 2.5296783
• Log P: 2.5301576
• Molar Refractivity: 67.5536 cm^3
• Polarizability: 26.699902 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 183 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%