(E)-N'-hydroxy-2-(3-{[(Z)-N'-hydroxycarbamimidoyl]methyl}phenyl)ethenimidamide

• ChemBase ID: 299015
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1cc(cc(c1)C/C(=N/O)/N)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\Cc1cccc(c1)C/C(=N/O)/N)/N
• InChI: InChI=1S/C10H14N4O2/c11-9(13-15)5-7-2-1-3-8(4-7)6-10(12)14-16/h1-4,15-16H,5-6H2,(H2,11,13)(H2,12,14)
• InChIKey: ADKBSRANTRLSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(3-{[(Z)-N'-hydroxycarbamimidoyl]methyl}phenyl)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(3-{[(Z)-N'-hydroxycarbamimidoyl]methyl}phenyl)ethenimidamide
• Synonyms: 1,3-Phenylenediacetamidoxime; 1,3-苯基二乙酰胺肟

Database IDs

• MDL Number: MFCD08705940
• PubChem SID: 180684546
• PubChem CID: 26941449

CALCULATED PROPERTIES

• Acid pKa: 10.980059
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.6948787
• LogD (pH = 7.4): -0.23982614
• Log P: -0.23184992
• Molar Refractivity: 60.2052 cm^3
• Polarizability: 22.823393 Å^3
• Polar Surface Area: 117.22 Å^2
• Rotatable Bonds: 4
• 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-P501

Product Information

• Purity: 97%