(E)-N'-hydroxy-4-{3H-imidazo[4,5-b]pyridin-2-yl}benzene-1-carboximidamide

• ChemBase ID: 298038
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: c1cc2c([nH]c(n2)c2ccc(cc2)/C(=N\O)/N)nc1
• Canonical SMILES: O/N=C(\c1ccc(cc1)c1nc2c([nH]1)nccc2)/N
• InChI: InChI=1S/C13H11N5O/c14-11(18-19)8-3-5-9(6-4-8)12-16-10-2-1-7-15-13(10)17-12/h1-7,19H,(H2,14,18)(H,15,16,17)
• InChIKey: SZBLSFWAWGHSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-{3H-imidazo[4,5-b]pyridin-2-yl}benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-{3H-imidazo[4,5-b]pyridin-2-yl}benzene-1-carboximidamide
• Synonyms: 4-(7-Aza-2-benzimidazolyl)benzamidoxime; 4-(7-氮杂-2-苯并咪唑基)苄胺肟

Database IDs

• MDL Number: MFCD16658857
• PubChem SID: 180683569
• PubChem CID: 73995316

CALCULATED PROPERTIES

• Acid pKa: 9.622601
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.279756
• LogD (pH = 7.4): 1.3475046
• Log P: 1.3513507
• Molar Refractivity: 80.888 cm^3
• Polarizability: 27.735054 Å^3
• Polar Surface Area: 100.18 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
• 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%