(E)-N'-hydroxy-2-(piperazin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 300020
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: c1ccc(c(c1)/C(=N\O)/N)N1CCNCC1
• Canonical SMILES: O/N=C(\c1ccccc1N1CCNCC1)/N
• InChI: InChI=1S/C11H16N4O/c12-11(14-16)9-3-1-2-4-10(9)15-7-5-13-6-8-15/h1-4,13,16H,5-8H2,(H2,12,14)
• InChIKey: UBZMNYJWEJMMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(piperazin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(piperazin-1-yl)benzene-1-carboximidamide
• Synonyms: 2-(1-Piperazinyl)benzamidoxime

Database IDs

• MDL Number: MFCD22989356

CALCULATED PROPERTIES

• Acid pKa: 10.322673
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6836574
• LogD (pH = 7.4): -0.98886645
• Log P: 0.24564925
• Molar Refractivity: 64.2642 cm^3
• Polarizability: 24.013195 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 2
• 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-P501

Product Information

• Purity: 97%