(Z)-N'-hydroxy-2-(4-phenylpiperazin-1-yl)ethenimidamide

• ChemBase ID: 117703
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(CCN(C/C(=N/O)/N)CC1)c1ccccc1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ccccc1)\N
• InChI: InChI=1S/C12H18N4O/c13-12(14-17)10-15-6-8-16(9-7-15)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,13,14)
• InChIKey: TZUXXQXVGHTXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(4-phenylpiperazin-1-yl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(4-phenylpiperazin-1-yl)ethenimidamide
• Synonyms: N'-hydroxy-2-(4-phenylpiperazin-1-yl)ethanimidamide; (1Z)-N'-hydroxy-2-(4-phenylpiperazin-1-yl)ethanimidamide

Database IDs

• MDL Number: MFCD09932797
• PubChem SID: 162102555
• PubChem CID: 24694324

CALCULATED PROPERTIES

• Acid pKa: 10.919448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4679989
• LogD (pH = 7.4): 0.2235334
• Log P: 0.6660964
• Molar Refractivity: 68.3873 cm^3
• Polarizability: 25.8697 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.733
• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%; 95+%