(Z)-N'-hydroxy-2-(3-oxopiperazin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 49136
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: c1(c(N2CC(=O)NCC2)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCNC(=O)C1)\N
• InChI: InChI=1S/C11H14N4O2/c12-11(14-17)8-3-1-2-4-9(8)15-6-5-13-10(16)7-15/h1-4,17H,5-7H2,(H2,12,14)(H,13,16)
• InChIKey: VLBPKBBKWOJNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(3-oxopiperazin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(3-oxopiperazin-1-yl)benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-2-(3-oxo-1-piperazinyl)-benzenecarboximidamide

Database IDs

• MDL Number: MFCD13562324
• PubChem SID: 162053899
• PubChem CID: 56832016

CALCULATED PROPERTIES

• Acid pKa: 10.038817
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4383186
• LogD (pH = 7.4): -0.2818942
• Log P: -0.27823177
• Molar Refractivity: 64.3433 cm^3
• Polarizability: 23.729816 Å^3
• Polar Surface Area: 90.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false