(E)-4-amino-N'-hydroxy-3-nitrobenzene-1-carboximidamide

• ChemBase ID: 298055
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: c1cc(c(cc1/C(=N\O)/N)[N+](=O)[O-])N
• Canonical SMILES: O/N=C(\c1ccc(c(c1)[N+](=O)[O-])N)/N
• InChI: InChI=1S/C7H8N4O3/c8-5-2-1-4(7(9)10-12)3-6(5)11(13)14/h1-3,12H,8H2,(H2,9,10)
• InChIKey: TVRXCANKIGMPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-4-amino-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (E)-4-amino-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• Synonyms: 4-Amino-3-nitrobenzamidoxime; 4-氨基-3-硝基苄胺肟

Database IDs

• MDL Number: MFCD16660040
• PubChem SID: 180683586
• PubChem CID: 73995327

CALCULATED PROPERTIES

• Acid pKa: 9.09346
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.58448046
• LogD (pH = 7.4): 0.64120805
• Log P: 0.6515908
• Molar Refractivity: 50.1011 cm^3
• Polarizability: 17.839334 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

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%