(Z)-N'-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzene-1-carboximidamide

• ChemBase ID: 49143
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(c(N2CCN(CC2)CCO)cccc1)/C(=N/O)/N
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1/C(=N/O)/N
• InChI: InChI=1S/C13H20N4O2/c14-13(15-19)11-3-1-2-4-12(11)17-7-5-16(6-8-17)9-10-18/h1-4,18-19H,5-10H2,(H2,14,15)
• InChIKey: IYBFOPXRKURXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-2-[4-(2-hydroxyethyl)-1-piperazinyl]-benzenecarboximidamide

Database IDs

• MDL Number: MFCD12687324
• PubChem SID: 162053906
• PubChem CID: 43592104

CALCULATED PROPERTIES

• Acid pKa: 10.215632
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.018061
• LogD (pH = 7.4): -0.22511269
• Log P: 0.15559399
• Molar Refractivity: 75.8512 cm^3
• Polarizability: 28.323875 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false