(E)-N'-hydroxy-2,4-dimethoxybenzene-1-carboximidamide

• ChemBase ID: 249765
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(/C(=N\O)/N)c(cc(cc1)OC)OC
• Canonical SMILES: O/N=C(\c1ccc(cc1OC)OC)/N
• InChI: InChI=1S/C9H12N2O3/c1-13-6-3-4-7(9(10)11-12)8(5-6)14-2/h3-5,12H,1-2H3,(H2,10,11)
• InChIKey: HYELDGUNYOPEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2,4-dimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2,4-dimethoxybenzene-1-carboximidamide
• Synonyms: N'-hydroxy-2,4-dimethoxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD00224029
• PubChem SID: 164305675
• PubChem CID: 6173127

CALCULATED PROPERTIES

• Acid pKa: 9.014692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55464816
• LogD (pH = 7.4): 0.564289
• Log P: 0.57519
• Molar Refractivity: 52.0066 cm^3
• Polarizability: 19.77907 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%