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

• ChemBase ID: 260335
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: C(=N\O)(/CCN1CCCCC1)\N
• Canonical SMILES: O/N=C(/CCN1CCCCC1)\N
• InChI: InChI=1S/C8H17N3O/c9-8(10-12)4-7-11-5-2-1-3-6-11/h12H,1-7H2,(H2,9,10)
• InChIKey: IFVRGSVHHSCKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98487-57-1
• MDL Number: MFCD03030337
• PubChem SID: 164316245
• PubChem CID: 7358324

CALCULATED PROPERTIES

• Acid pKa: 12.102799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7427385
• LogD (pH = 7.4): -2.2080069
• Log P: 0.015235481
• Molar Refractivity: 48.6801 cm^3
• Polarizability: 18.821404 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%