(Z)-N'-hydroxy-4-(piperidin-1-yl)butimidamide

• ChemBase ID: 266287
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(CCC/C(=N/O)/N)CCCCC1
• Canonical SMILES: O/N=C(/CCCN1CCCCC1)\N
• InChI: InChI=1S/C9H19N3O/c10-9(11-13)5-4-8-12-6-2-1-3-7-12/h13H,1-8H2,(H2,10,11)
• InChIKey: UUIRQFMZIGGUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-(piperidin-1-yl)butimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-(piperidin-1-yl)butimidamide
• Synonyms: N'-hydroxy-4-(piperidin-1-yl)butanimidamide

Database IDs

• MDL Number: MFCD00479167
• PubChem SID: 164322197
• PubChem CID: 7358501

CALCULATED PROPERTIES

• Acid pKa: 12.351279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7173421
• LogD (pH = 7.4): -1.9518691
• Log P: 0.3038967
• Molar Refractivity: 53.4351 cm^3
• Polarizability: 20.6604 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%