N'-hydroxy-2-(oxan-4-yloxy)ethanimidamide

• ChemBase ID: 277465
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=N\O)(/COC1CCOCC1)\N
• Canonical SMILES: O/N=C(/COC1CCOCC1)\N
• InChI: InChI=1S/C7H14N2O3/c8-7(9-10)5-12-6-1-3-11-4-2-6/h6,10H,1-5H2,(H2,8,9)
• InChIKey: RZJMGLXVCBZYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(oxan-4-yloxy)ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(oxan-4-yloxy)ethanimidamide
• Synonyms: N'-hydroxy-2-(oxan-4-yloxy)ethanimidamide

Database IDs

• MDL Number: MFCD14614969
• PubChem SID: 164333375
• PubChem CID: 54594635

CALCULATED PROPERTIES

• Acid pKa: 9.735291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2240683
• LogD (pH = 7.4): -1.1796546
• Log P: -1.1765773
• Molar Refractivity: 43.3386 cm^3
• Polarizability: 16.919302 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -1.196

Product Information

• Purity: 95%