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

• ChemBase ID: 298033
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: c1cc(cc(c1)/C(=N\O)/N)c1[nH]c2c(n1)cccn2
• Canonical SMILES: O/N=C(\c1cccc(c1)c1nc2c([nH]1)nccc2)/N
• InChI: InChI=1S/C13H11N5O/c14-11(18-19)8-3-1-4-9(7-8)12-16-10-5-2-6-15-13(10)17-12/h1-7,19H,(H2,14,18)(H,15,16,17)
• InChIKey: ACUWNHCIYUAHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16658855
• PubChem SID: 180683564
• PubChem CID: 73995313

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2951247
• LogD (pH = 7.4): 1.3470857
• Log P: 1.3513507
• Molar Refractivity: 80.888 cm^3
• Polarizability: 27.735226 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.524844
• H Acceptors: 5
• H Donor: 3

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%