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

• ChemBase ID: 113337
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=N\O)(/Cc1c(OC)cccc1)\N
• Canonical SMILES: O/N=C(/Cc1ccccc1OC)\N
• InChI: InChI=1S/C9H12N2O2/c1-13-8-5-3-2-4-7(8)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
• InChIKey: OEXWNUSXRCKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(2-methoxyphenyl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(2-methoxyphenyl)ethenimidamide
• Synonyms: (1Z)-N'-hydroxy-2-(2-methoxyphenyl)ethanimidamide

Database IDs

• MDL Number: MFCD01001368
• PubChem SID: 162098370
• PubChem CID: 10375027

CALCULATED PROPERTIES

• Acid pKa: 11.210601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53372335
• LogD (pH = 7.4): 0.710099
• Log P: 0.7130267
• Molar Refractivity: 49.5948 cm^3
• Polarizability: 19.0864 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.507

Product Information

• Purity: 95+%