(E)-6-(1H-1,3-benzodiazol-1-yl)-N'-hydroxypyridine-3-carboximidamide

• ChemBase ID: 265165
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: n1(cnc2c1cccc2)c1ncc(/C(=N\O)/N)cc1
• Canonical SMILES: O/N=C(\c1ccc(nc1)n1cnc2c1cccc2)/N
• InChI: InChI=1S/C13H11N5O/c14-13(17-19)9-5-6-12(15-7-9)18-8-16-10-3-1-2-4-11(10)18/h1-8,19H,(H2,14,17)
• InChIKey: PBYOJHNFHVUBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-6-(1H-1,3-benzodiazol-1-yl)-N'-hydroxypyridine-3-carboximidamide
• IUPAC Traditional name: (E)-6-(1,3-benzodiazol-1-yl)-N'-hydroxypyridine-3-carboximidamide
• Synonyms: 6-(1H-1,3-benzodiazol-1-yl)-N'-hydroxypyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD09937713
• PubChem SID: 164321075
• PubChem CID: 28191449

CALCULATED PROPERTIES

• Acid pKa: 11.949016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7293558
• LogD (pH = 7.4): 0.9222891
• Log P: 0.9252
• Molar Refractivity: 81.1409 cm^3
• Polarizability: 27.73032 Å^3
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.179

Product Information

• Purity: 95%