(E)-N'-hydroxy-2-(propan-2-yloxy)ethenimidamide

• ChemBase ID: 259019
• Molecular Formular: C5H12N2O2
• Molecular Mass: 132.16098
• Monoisotopic Mass: 132.08987763
• SMILES: C(=N\O)(\COC(C)C)/N
• Canonical SMILES: CC(OC/C(=N\O)/N)C
• InChI: InChI=1S/C5H12N2O2/c1-4(2)9-3-5(6)7-8/h4,8H,3H2,1-2H3,(H2,6,7)
• InChIKey: FDYAGJRGEHGFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(propan-2-yloxy)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-isopropoxyethenimidamide
• Synonyms: N'-hydroxy-2-(propan-2-yloxy)ethanimidamide

Database IDs

• MDL Number: MFCD09929342
• PubChem SID: 164314929
• PubChem CID: 43810824

CALCULATED PROPERTIES

• Acid pKa: 10.001495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41173282
• LogD (pH = 7.4): -0.36630437
• Log P: -0.36438045
• Molar Refractivity: 34.0305 cm^3
• Polarizability: 13.233798 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%