(Z)-N'-hydroxy-3-oxo-3-(piperidin-1-yl)propimidamide

• ChemBase ID: 260352
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: C(=O)(C/C(=N/O)/N)N1CCCCC1
• Canonical SMILES: O/N=C(/CC(=O)N1CCCCC1)\N
• InChI: InChI=1S/C8H15N3O2/c9-7(10-13)6-8(12)11-4-2-1-3-5-11/h13H,1-6H2,(H2,9,10)
• InChIKey: CGYVBSAXNLNUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-oxo-3-(piperidin-1-yl)propimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-oxo-3-(piperidin-1-yl)propimidamide
• Synonyms: N'-hydroxy-3-oxo-3-(piperidin-1-yl)propanimidamide

Database IDs

• MDL Number: MFCD08705939
• PubChem SID: 164316262
• PubChem CID: 16771881

CALCULATED PROPERTIES

• Acid pKa: 10.493994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60209084
• LogD (pH = 7.4): -0.58129805
• Log P: -0.58063775
• Molar Refractivity: 48.5114 cm^3
• Polarizability: 18.555418 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.089

Product Information

• Purity: 95%