(Z)-N'-hydroxy-2-(4-methoxyphenyl)ethenimidamide

• ChemBase ID: 262081
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=N\O)(/Cc1ccc(cc1)OC)\N
• Canonical SMILES: COc1ccc(cc1)C/C(=N/O)/N
• InChI: InChI=1S/C9H12N2O2/c1-13-8-4-2-7(3-5-8)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
• InChIKey: QIACLRIKXICINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(4-methoxyphenyl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(4-methoxyphenyl)ethenimidamide
• Synonyms: N'-hydroxy-2-(4-methoxyphenyl)ethanimidamide

Database IDs

• MDL Number: MFCD02089343
• PubChem SID: 164317991
• PubChem CID: 5356867

CALCULATED PROPERTIES

• Acid pKa: 11.258595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4647928
• LogD (pH = 7.4): 0.70866483
• Log P: 0.7130267
• Molar Refractivity: 49.5948 cm^3
• Polarizability: 19.086212 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%