2-(4-acetylpiperazin-1-yl)-N-hydroxyethanimidamide

• ChemBase ID: 117319
• Molecular Formular: C8H16N4O2
• Molecular Mass: 200.23824
• Monoisotopic Mass: 200.12732577
• SMILES: N1(C(=O)C)CCN(CC(=N)NO)CC1
• Canonical SMILES: ONC(=N)CN1CCN(CC1)C(=O)C
• 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: 2-(4-acetylpiperazin-1-yl)-N-hydroxyethanimidamide
• IUPAC Traditional name: 2-(4-acetylpiperazin-1-yl)-N-hydroxyethanimidamide
• Synonyms: 2-(4-Acetylpiperazin-1-yl)-N-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD11007752
• PubChem SID: 162102252
• PubChem CID: 21098287

CALCULATED PROPERTIES

• Acid pKa: 14.917737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3830252
• LogD (pH = 7.4): -2.0736036
• Log P: -1.9332961
• Molar Refractivity: 73.0677 cm^3
• Polarizability: 20.015667 Å^3
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.612

Product Information

• Purity: 95+%