(Z)-N'-hydroxy-2-(3-methoxyphenyl)ethenimidamide hydrochloride

• ChemBase ID: 54205
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: N(=C(\N)/Cc1cc(ccc1)OC)\O.Cl
• Canonical SMILES: O/N=C(/Cc1cccc(c1)OC)\N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-13-8-4-2-3-7(5-8)6-9(10)11-12;/h2-5,12H,6H2,1H3,(H2,10,11);1H
• InChIKey: RXVLDTBGEAJBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(3-methoxyphenyl)ethenimidamide hydrochloride
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(3-methoxyphenyl)ethenimidamide hydrochloride
• Synonyms: 2-(3-Methoxyphenyl)acetamidoxime hydrochloride

Database IDs

• MDL Number: MFCD10568309
• PubChem SID: 162058968
• PubChem CID: 50998924

CALCULATED PROPERTIES

• Acid pKa: 11.257122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49110082
• LogD (pH = 7.4): 0.7092442
• Log P: 0.7130267
• Molar Refractivity: 49.5948 cm^3
• Polarizability: 19.086239 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%