(Z)-2-(4-acetylpiperazin-1-yl)-N'-hydroxyethenimidamide

• ChemBase ID: 265738
• Molecular Formular: C8H16N4O2
• Molecular Mass: 200.23824
• Monoisotopic Mass: 200.12732577
• SMILES: N1(C(=O)C)CCN(C/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)C(=O)C)\N
• InChI: InChI=1S/C8H16N4O2/c1-7(13)12-4-2-11(3-5-12)6-8(9)10-14/h14H,2-6H2,1H3,(H2,9,10)
• InChIKey: IEJDZGDFCZAFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(4-acetylpiperazin-1-yl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(4-acetylpiperazin-1-yl)-N'-hydroxyethenimidamide
• Synonyms: 2-(4-acetylpiperazin-1-yl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD11007752
• PubChem SID: 164321648
• PubChem CID: 21098287

CALCULATED PROPERTIES

• Acid pKa: 10.8819065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3761744
• LogD (pH = 7.4): -2.1085749
• Log P: -1.9981295
• Molar Refractivity: 52.16 cm^3
• Polarizability: 20.084606 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.835

Product Information

• Purity: 95%