(E)-N'-hydroxy-4-(6-nitro-1H-1,3-benzodiazol-2-yl)benzene-1-carboximidamide

• ChemBase ID: 298049
• Molecular Formular: C14H11N5O3
• Molecular Mass: 297.26884
• Monoisotopic Mass: 297.08618924
• SMILES: c1cc(ccc1c1[nH]c2cc(ccc2n1)[N+](=O)[O-])/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)c1nc2c([nH]1)cc(cc2)[N+](=O)[O-])/N
• InChI: InChI=1S/C14H11N5O3/c15-13(18-20)8-1-3-9(4-2-8)14-16-11-6-5-10(19(21)22)7-12(11)17-14/h1-7,20H,(H2,15,18)(H,16,17)
• InChIKey: KCRYXOCXJNJXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-(6-nitro-1H-1,3-benzodiazol-2-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-(5-nitro-3H-1,3-benzodiazol-2-yl)benzene-1-carboximidamide
• Synonyms: 4-(6-Nitro-2-benzimidazolyl)benzamidoxime; 4-(6-硝基-2-苯并咪唑)苄胺肟

Database IDs

• MDL Number: MFCD16660849
• PubChem SID: 180683580
• PubChem CID: 73995323

CALCULATED PROPERTIES

• Acid pKa: 8.495053
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.046293
• LogD (pH = 7.4): 2.110097
• Log P: 2.1415453
• Molar Refractivity: 89.4128 cm^3
• Polarizability: 31.155472 Å^3
• Polar Surface Area: 130.43 Å^2
• Rotatable Bonds: 3
• 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%