(Z)-N'-hydroxy-2-{3H-imidazo[4,5-b]pyridin-2-yl}ethenimidamide

• ChemBase ID: 277921
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: O/N=C(\N)/Cc1[nH]c2c(n1)cccn2
• Canonical SMILES: O/N=C(/Cc1nc2c([nH]1)nccc2)\N
• InChI: InChI=1S/C8H9N5O/c9-6(13-14)4-7-11-5-2-1-3-10-8(5)12-7/h1-3,14H,4H2,(H2,9,13)(H,10,11,12)
• InChIKey: HOXHFMHEMBOZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-{3H-imidazo[4,5-b]pyridin-2-yl}ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-{3H-imidazo[4,5-b]pyridin-2-yl}ethenimidamide
• Synonyms: N'-hydroxy-2-(3H-imidazo[4,5-b]pyridin-2-yl)ethanimidamide

Database IDs

• MDL Number: MFCD05721713
• PubChem SID: 164333831
• PubChem CID: 13625466

CALCULATED PROPERTIES

• Acid pKa: 10.482482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.36422238
• LogD (pH = 7.4): -0.3168038
• Log P: -0.31570935
• Molar Refractivity: 49.315 cm^3
• Polarizability: 19.34744 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.123

Product Information

• Purity: 95%