(E)-N'-hydroxy-2-{[(E)-N'-hydroxycarbamimidoyl]methyl}benzene-1-carboximidamide

• ChemBase ID: 300302
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1ccc(c(c1)C/C(=N\O)/N)/C(=N\O)/N
• Canonical SMILES: O/N=C(\Cc1ccccc1/C(=N\O)/N)/N
• InChI: InChI=1S/C9H12N4O2/c10-8(12-14)5-6-3-1-2-4-7(6)9(11)13-15/h1-4,14-15H,5H2,(H2,10,12)(H2,11,13)
• InChIKey: CTCKPOCZAHVUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-{[(E)-N'-hydroxycarbamimidoyl]methyl}benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-{[(E)-N'-hydroxycarbamimidoyl]methyl}benzene-1-carboximidamide
• Synonyms: 2-(Amidoximophenyl)acetamidoxime

Database IDs

• MDL Number: MFCD22988982

CALCULATED PROPERTIES

• Acid pKa: 9.60226
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.48147267
• LogD (pH = 7.4): -0.21926735
• Log P: -0.21201532
• Molar Refractivity: 56.1538 cm^3
• Polarizability: 20.978008 Å^3
• Polar Surface Area: 117.22 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: 26-37-60
• 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%