6-hydrazinyl-2-phenyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 24942
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c1([nH]c2c(n1)cc(cn2)NN)c1ccccc1
• Canonical SMILES: NNc1cnc2c(c1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C12H11N5/c13-17-9-6-10-12(14-7-9)16-11(15-10)8-4-2-1-3-5-8/h1-7,17H,13H2,(H,14,15,16)
• InChIKey: KXQIIOZYMHNVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-2-phenyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-hydrazinyl-2-phenyl-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-Hydrazino-2-phenyl-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD09971831
• PubChem SID: 160988249
• PubChem CID: 28307314

CALCULATED PROPERTIES

• Acid pKa: 12.49491
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6989594
• LogD (pH = 7.4): 1.8238723
• Log P: 1.8257065
• Molar Refractivity: 77.5725 cm^3
• Polarizability: 25.933691 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false