(Z)-N'-hydroxy-2-(3-methylpiperidin-1-yl)ethenimidamide

• ChemBase ID: 44691
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: N1(C/C(=N/O)/N)CC(CCC1)C
• Canonical SMILES: O/N=C(/CN1CCCC(C1)C)\N
• InChI: InChI=1S/C8H17N3O/c1-7-3-2-4-11(5-7)6-8(9)10-12/h7,12H,2-6H2,1H3,(H2,9,10)
• InChIKey: XCWPFQBBRPXPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(3-methylpiperidin-1-yl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(3-methylpiperidin-1-yl)ethenimidamide
• Synonyms: N'-Hydroxy-2-(3-methylpiperidino)ethanimidamide

Database IDs

• MDL Number: MFCD09152757
• PubChem SID: 162049454
• PubChem CID: 24213904

CALCULATED PROPERTIES

• Acid pKa: 11.256516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2220163
• LogD (pH = 7.4): -1.8739964
• Log P: -0.002139563
• Molar Refractivity: 48.4523 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

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%