(E)-2-amino-N'-hydroxy-5-nitrobenzene-1-carboximidamide

• ChemBase ID: 298047
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: c1cc(c(cc1[N+](=O)[O-])/C(=N\O)/N)N
• Canonical SMILES: O/N=C(\c1cc(ccc1N)[N+](=O)[O-])/N
• InChI: InChI=1S/C7H8N4O3/c8-6-2-1-4(11(13)14)3-5(6)7(9)10-12/h1-3,12H,8H2,(H2,9,10)
• InChIKey: BKFDDEFGQUUDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-amino-N'-hydroxy-5-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (E)-2-amino-N'-hydroxy-5-nitrobenzene-1-carboximidamide
• Synonyms: 2-Amino-5-nitrobenzamidoxime; 2-氨基-5-硝基苄胺肟

Database IDs

• MDL Number: MFCD14798915
• PubChem SID: 180683578
• PubChem CID: 73995321

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.0080813235
• LogD (pH = 7.4): -0.0335569
• Log P: 0.0015907984
• Molar Refractivity: 50.1011 cm^3
• Polarizability: 17.838324 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.478802
• H Acceptors: 6
• H Donor: 3

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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%