(E)-N'-hydroxy-2-(2-methylpiperidin-1-yl)ethenimidamide

• ChemBase ID: 259582
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: N1(C/C(=N\O)/N)C(C)CCCC1
• Canonical SMILES: O/N=C(\CN1CCCCC1C)/N
• InChI: InChI=1S/C8H17N3O/c1-7-4-2-3-5-11(7)6-8(9)10-12/h7,12H,2-6H2,1H3,(H2,9,10)
• InChIKey: GVZDABQVSXRGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(2-methylpiperidin-1-yl)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(2-methylpiperidin-1-yl)ethenimidamide
• Synonyms: N'-hydroxy-2-(2-methylpiperidin-1-yl)ethanimidamide

Database IDs

• MDL Number: MFCD09936253
• PubChem SID: 164315492
• PubChem CID: 45791430

CALCULATED PROPERTIES

• Acid pKa: 11.252589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1742632
• LogD (pH = 7.4): -1.8361487
• Log P: 0.045536634
• Molar Refractivity: 48.3995 cm^3
• Polarizability: 18.821404 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%